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Search term: QIGBRXMKCJKVMJ
Found by InChIKey (skeleton match)
Inherent Properties, Identifiers and References
ChemSpider ID: 764
Empirical Formula: C6H6O2
Molecular Weight: 110.1106
Nominal Mass: 110 Da
Average Mass: 110.1106 Da
Monoisotopic Mass: 110.036779 Da
Quick Links: Permalink Similar Isomers
Systematic Name: benzene-1,4-diol
SMILES: Oc1ccc(O)cc1
InChI: InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H
InChIKey: QIGBRXMKCJKVMJ-UHFFFAOYAX
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User Data

  • experimental physchem properties
    • Melting Point: 170-172
    • Boiling Point: 285-287
    • Boiling Point: 545F
    • Flash Point: 165(329F)
    • Flash Point: 329F (Molten)
    • Specific Gravity: 1.320
    • Specific Gravity: 1.33
    • logP: 0.59
    • Solubility: -0.17
    • Solubility: 7%
    • Ionization Potential: 7.95 eV
    • Vapor Pressure: 0.00001 mmHg
  • miscellaneous
    • Appearance: Light-tan, light-gray, or colorless crystals.
    • Safety: WARNING: Irreversible damage risk, protect skin/eyes/lungs.
    • First Aid: Eye: Irrigate immediately Skin: Water flush Breathing: Respiratory support Swallow: Medical attention immediately
    • Exposure Routes: inhalation, ingestion, skin and/or eye contact
    • Symptoms: Irritation eyes: conjunctivitis; keratitis (inflammation of the cornea); central nervous system excitement; colored urine, nausea, dizziness, suffocation, rapid breathing; muscle twitching, delirium; collapse; skin irritation, sensitization, dermatitis
    • Target Organs: Eyes, skin, respiratory system, central nervous system
    • Incompatibilities and Reactivities: Strong oxidizers, alkalis
    • Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash (>7%)
    • Exposure Limits: NIOSH REL : C 2 mg/m 3 [15-minute] OSHA PEL : TWA 2 mg/m 3
    • Source: synthetic
Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,4-Benzo​quinol

1,4-Dihyd​roxybenzen

1,4-Dihyd​roxy-benz​ol [German]

BQ(H)

Hydroquin​one (USP)

p-Dihydro​quinone

p-Phenyle​nediol

p-Quinol

1,4-Dihyd​roxy-benz​een

1,4-Diidr​obenzene

More...
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

(Details...) Predicted Properties
LogP: ACD/LogP: 0.64
ALOGPS: -0.05 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 0.64 ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 5.5): 1.82 ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 5.5): 53.4 ACD/KOC (pH 7.4): 53.33
#H bond acceptors: 2 #H bond donors: 2
#Freely Rotating Bonds: 2 Polar Surface Area: 18.46 Å2
Index of Refraction: 1.612 Molar Refractivity: 30.01 cm3
Molar Volume: 86.2 cm3 Polarizability: 11.89 10-24cm3
Surface Tension: 57.1 dyne/cm Density: 1.275 g/cm3
Flash Point: 141.6 °C Enthalpy of Vaporization: 54.61 kJ/mol
Boiling Point: 286 °C at 760 mmHg Vapour Pressure: 0.00157 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.03
    Log Kow (Exper. database match) =  0.59
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.64E-005  (Modified Grain method)
    MP  (exp database):  172.3 deg C
    BP  (exp database):  287 deg C
    VP  (exp database):  2.40E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.000687 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.295e+005
       log Kow used: 0.59 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.2e+004 mg/L (25 deg C)
        Exper. Ref:  GRANGER,FS & NELSON,JM (1921)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1003e+005 mg/L
    Wat Sol (Exper. database match) =  72000.00
       Exper. Ref:  GRANGER,FS & NELSON,JM (1921)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-011  atm-m3/mole
   Group Method:   8.10E-011  atm-m3/mole
   Exper Database: 4.73E-11  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.835E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.59  (exp database)
  Log Kaw used:  -8.714  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.304
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9267
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5459
   Biowin6 (MITI Non-Linear Model):   0.6909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6158
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0916 Pa (0.000687 mm Hg)
  Log Koa (Koawin est  ): 9.304
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28E-005 
       Octanol/air (Koa) model:  0.000494 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00118 
       Mackay model           :  0.00261 
       Octanol/air (Koa) model:  0.038 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2235 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0019 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.59 (expkow database)

 Volatilization from Water:
    Henry LC:  4.73E-011 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.299E+007  hours   (5.412E+005 days)
    Half-Life from Model Lake : 1.417E+008  hours   (5.904E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00113         11.1         1000       
   Water     37.1            360          1000       
   Soil      62.9            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 592 hr