Inherent Properties, Identifiers and References
ChemSpider ID: 1998
Empirical Formula: C12H15N3O2S
Molecular Weight: 265.3314
Nominal Mass: 265 Da
Average Mass: 265.3314 Da
Monoisotopic Mass: 265.088497 Da
Quick Links: Permalink Similar Isomers
Systematic Name: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate
SMILES: O=C(OC)Nc2nc1ccc(SCCC)cc1n2
InChI: InChI=1/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)​17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)
InChIKey: HXHWSAZORRCQMX-UHFFFAOYAA
(Details...) Wikipedia Article(s)
Albendazole, marketed as Albenza, Eskazole, or Zentel, is a member of the benzimidazole compounds used as a drug indicated for the treatment of a variety of worm infestations. Although this use is widespread in the United States, the FDA has not approved albendazole for this indication. It is marketed and donated by GlaxoSmithKline. Read more... or Edit at Wikipedia...
Associated Data Sources and Commercial Suppliers Filter
Disclaimer (Details...) Supplemental Information

User Data

  • experimental physchem properties
    • Melting Point: 208-210
  • miscellaneous
Names and Synonyms

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

[5-(propy​lsulfanyl​)-1H-benz​imidazol-​2-yl]carb​amate de ​méthyle

Albendazo​le [Wiki]

Carbamic ​acid, (5-​(propylth​io)-1H-be​nzimidazo​l-2-yl)-,​ methyl e​ster

carbamic ​acid, [5-​(propylth​io)-1H-be​nzimidazo​l-2-yl]-,​ methyl e​ster

Carbamic ​acid, N-[​5-(propyl​thio)-1H-​benzimida​zol-2-yl]​-, methyl​ ester

methyl [5​-(propyls​ulfanyl)-​1H-benzim​idazol-2-​yl]carbam​ate

methyl [5​-(propylt​hio)-1H-b​enzimidaz​ol-2-yl]c​arbamate

Methyl-[5​-(propyls​ulfanyl)-​1H-benzim​idazol-2-​yl]carbam​at

((Propylt​hio)-5 1H​-benzimid​azolyl-2)​ carbamat​e de meth​yle [French]

(5-(Propy​lthio)-1H​-benzimid​azol-2-yl​)carbamic​ acid met​hyl ester

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: 3.07
XLogP: 2.70
# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 2.8 ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 5.5): 67.82 ACD/BCF (pH 7.4): 125.08
ACD/KOC (pH 5.5): 596.35 ACD/KOC (pH 7.4): 1099.86
#H bond acceptors: 5 #H bond donors: 2
#Freely Rotating Bonds: 4 Polar Surface Area: 72.66 Å2
Index of Refraction: 1.634 Molar Refractivity: 72.69 cm3
Molar Volume: 203.1 cm3 Polarizability: 28.81 10-24cm3
Surface Tension: 61.9 dyne/cm Density: 1.3 g/cm3
Flash Point: °C Enthalpy of Vaporization: kJ/mol
Boiling Point: °C at 760 mmHg Vapour Pressure: mmHg at 25°C
MeSH
(Details...) EPI Summary 
            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-009  (Modified Grain method)
    MP  (exp database):  209 deg C
    Subcooled liquid VP: 1.33E-007 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):  40.76
       log Kow used: 3.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.935 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.63E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.268E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.14  (KowWin est)
  Log Kaw used:  -11.506  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7008
   Biowin2 (Non-Linear Model)     :   0.5623
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6586  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0036
   Biowin6 (MITI Non-Linear Model):   0.0306
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4426
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 14.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 210.9297 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.609 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1871
      Log Koc:  3.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.616E-004  L/mol-sec
  Kb Half-Life at pH 8:      83.944  years  
  Kb Half-Life at pH 7:     839.445  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.715 (BCF = 51.83)
       log Kow used: 3.14 (estimated)

 Volatilization from Water:
    Henry LC:  7.63E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.25E+010  hours   (5.208E+008 days)
    Half-Life from Model Lake : 1.364E+011  hours   (5.681E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.07  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.94  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       8.37e-006       1.22         1000       
   Water     12.4            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.387           8.1e+003     0          
     Persistence Time: 1.8e+003 hr