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Search term: LEHOTFFKMJEONL
Found by InChIKey (skeleton match)
Inherent Properties, Identifiers and References
ChemSpider ID: 1142
Empirical Formula: C5H4N4O3
Molecular Weight: 168.1103
Nominal Mass: 168 Da
Average Mass: 168.1103 Da
Monoisotopic Mass: 168.02834 Da
Quick Links: Permalink Similar Isomers
Systematic Name: 7,9-dihydro-3H-purine-2,6,8-trione
SMILES: O=C1\C2=C(/NC(=O)N1)NC(=O)N2
InChI: InChI=1/C5H4N4O3/c10-3-1-2(7-4(11)6-1)8-5(12)9-3/h(H4,6,7,8,9,10,​11,12)
InChIKey: LEHOTFFKMJEONL-UHFFFAOYAN
(Details...) Wikipedia Article(s)
Uric acid (or urate) is an organic compound of carbon, nitrogen, oxygen and hydrogen with the formula C5H4N4O3. Read more... or Edit at Wikipedia...
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User Data

  • experimental physchem properties
    • Melting Point: >300
    • Melting Point: > 300 C
  • miscellaneous
    • Appearance: white or off-white powder or crystals
    • Stability: Stable. Incompatible with acids, bases, oxidising agents.
    • Safety: CAUTION: May irritate eyes, skin, and respiratory tract
    • Safety: Minimize contact.
Names and Synonyms

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

1H-Purine​-2,6,8(3H​)-trione,​ 7,9-dihy​dro-

Lithate

13154-20-6 [RN]

1H-Purine​-2, 6,8-t​riol

1H-Purine​-2,6,8 (3​H)-trione​, 7,9-dih​ydro-

1H-Purine​-2,6,8(3H​)-trione,​ 7,9-dihy​dro- (9CI)

1H-Purine​-2,6,8-tr​iol

2,6, 8-Tr​ioxypurine

2,6,8-Tri​hydroxypu​rine

2,6,8-Tri​oxopurine

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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: -1.08
XLogP: -1.60
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): -1.33 ACD/LogD (pH 7.4): -2.67
ACD/BCF (pH 5.5): 1 ACD/BCF (pH 7.4): 1
ACD/KOC (pH 5.5): 3.46 ACD/KOC (pH 7.4): 1
#H bond acceptors: 7 #H bond donors: 4
#Freely Rotating Bonds: 0 Polar Surface Area: 64.17 Å2
Index of Refraction: 1.721 Molar Refractivity: 35.51 cm3
Molar Volume: 89.7 cm3 Polarizability: 14.07 10-24cm3
Surface Tension: 94.3 dyne/cm Density: 1.87 g/cm3
Flash Point: 475.7 °C Enthalpy of Vaporization: 129.69 kJ/mol
Boiling Point: 863 °C at 760 mmHg Vapour Pressure: 2.63E-31 mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.46
    Log Kow (Exper. database match) =  -2.17
       Exper. Ref:  Nahum,A & Horvath,C (1980)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.89E-010  (Modified Grain method)
    Subcooled liquid VP: 6.46E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.192e+005
       log Kow used: -2.17 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  60 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  60.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.962E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6506
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2120
   Biowin6 (MITI Non-Linear Model):   0.0889
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8361
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.61E-006 Pa (6.46E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.348 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.926 
       Mackay model           :  0.965 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.3160 E-12 cm3/molecule-sec
      Half-Life =     0.868 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.422 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.946 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.17 (expkow database)

 Volatilization from Water:
    Henry LC:  7.96E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 9.534E+011  hours   (3.973E+010 days)
    Half-Life from Model Lake :  1.04E+013  hours   (4.334E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       3.68e-007       18.4         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr