ChemSpider 2D Image | Mebendazole | C16H13N3O3

Mebendazole

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

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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
250-635-4 [EINECS]
31431-39-7 [RN]
5-Benzoyl-2-benzimidazolecarbamic acid methyl ester
81G6I5V05I
Carbamic acid, N-(5-benzoyl-1H-benzimidazol-2-yl)-, methyl ester [ACD/Index Name]
EY8600000
Mebendazol [Spanish] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2942 [DBID]
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]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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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