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ChemSpider 2D Image | Mebendazole | C16H13N3O3

Mebendazole

  • Molecular FormulaC16H13N3O3
  • Average mass295.293 Da
  • Monoisotopic mass295.095703 Da
  • ChemSpider ID3890

More details:



Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(5-Benzoyl-1H-benzimidazol-2-yl)carbamate de méthyle [French] [ACD/IUPAC Name]
[5-(phénylcarbonyl)-1H-benzimidazol-2-yl]carbamate de méthyle
31431-39-7 [RN]
Carbamic acid, N-(5-benzoyl-1H-benzimidazol-2-yl)-, methyl ester [ACD/Index Name]
Mebendazol [Spanish] [INN]
Mebendazole [BAN] [INN] [JAN] [USAN] [USP] [Wiki]
Mebendazolum [Latin]
Methyl (5-benzoyl-1H-benzimidazol-2-yl)carbamate [ACD/IUPAC Name]
Methyl 5-benzoyl benzimidazole-2-carbamate
Methyl-(5-benzoyl-1H-benzimidazol-2-yl)carbamat [German] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46404_RIEDEL [DBID]
AIDS007900 [DBID]
AIDS-007900 [DBID]
BAS 00341140 [DBID]
CBDivE_010559 [DBID]
CCRIS 4479 [DBID]
D00368 [DBID]
DivK1c_000751 [DBID]
HSDB 3232 [DBID]
KBio1_000751 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.703
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 55.71
ACD/KOC (pH 5.5): 572.34
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.71
ACD/KOC (pH 7.4): 746.97
Polar Surface Area: 84 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 66.8±3.0 dyne/cm
Molar Volume: 212.7±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.71
    Log Kow (Exper. database match) =  2.83
       Exper. Ref:  Sangster (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.44E-012  (Modified Grain method)
    MP  (exp database):  288.5 deg C
    Subcooled liquid VP: 7.09E-009 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):  50.08
       log Kow used: 2.83 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  71.3 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  210.85 mg/L
    Wat Sol (Exper. database match) =  71.30
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.36E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.548E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (exp database)
  Log Kaw used:  -13.659  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8214
   Biowin2 (Non-Linear Model)     :   0.7633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4994  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5980  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0260
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1806
 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):  9.45E-007 Pa (7.09E-009 mm Hg)
  Log Koa (Koawin est  ): 16.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.17 
       Octanol/air (Koa) model:  7.57E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.0290 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1145
      Log Koc:  3.059 

 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 = 0.639 (BCF = 4.356)
       log Kow used: 2.83 (expkow database)

 Volatilization from Water:
    Henry LC:  5.36E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.877E+012  hours   (7.821E+010 days)
    Half-Life from Model Lake : 2.048E+013  hours   (8.532E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       4.88e-006       1.89         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.214           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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