ChemSpider 2D Image | Ethyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate | C11H11ClN2O2

Ethyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate

  • Molecular FormulaC11H11ClN2O2
  • Average mass238.670 Da
  • Monoisotopic mass238.050903 Da
  • ChemSpider ID4458985

More details:

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

1H-Benzimidazole-1-carboxylic acid, 2-(chloromethyl)-, ethyl ester [ACD/Index Name]
2-(Chlorométhyl)-1H-benzimidazole-1-carboxylate d'éthyle [French] [ACD/IUPAC Name]
43016-45-1 [RN]
ethyl 2-(chloromethyl)-1H-1,3-benzodiazole-1-carboxylate
Ethyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate [ACD/IUPAC Name]
Ethyl-2-(chlormethyl)-1H-benzimidazol-1-carboxylat [German] [ACD/IUPAC Name]
1-carboethoxy-2-chloromethylbenzimidazole
1H-benzimidazole-1-carboxylic acid, 2-(chloromethyl), ethyl ester
Ethyl 2-(chloromethyl)-1H-benzo[d]imidazole-1-carboxylate
ethyl 2-(chloromethyl)benzimidazole-1-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3865/0164211 [DBID]
ZINC04625564 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 367.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.4±3.0 kJ/mol
    Flash Point: 176.0±28.4 °C
    Index of Refraction: 1.601
    Molar Refractivity: 61.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 38.26
    ACD/KOC (pH 5.5): 472.57
    ACD/LogD (pH 7.4): 2.38
    ACD/BCF (pH 7.4): 38.28
    ACD/KOC (pH 7.4): 472.80
    Polar Surface Area: 44 Å2
    Polarizability: 24.5±0.5 10-24cm3
    Surface Tension: 45.9±7.0 dyne/cm
    Molar Volume: 180.4±7.0 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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.04E-007  (Modified Grain method)
    Subcooled liquid VP: 9.34E-006 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):  262.4
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  542.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.229E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -4.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.270
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5225
   Biowin2 (Non-Linear Model)     :   0.0968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4985  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0302
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3788
 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):  0.00125 Pa (9.34E-006 mm Hg)
  Log Koa (Koawin est  ): 7.270
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00241 
       Octanol/air (Koa) model:  4.57E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.08 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.000366 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.1447 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.279 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  391.1
      Log Koc:  2.592 

 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 = 1.119 (BCF = 13.15)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3007  hours   (125.3 days)
    Half-Life from Model Lake : 3.293E+004  hours   (1372 days)

 Removal In Wastewater Treatment:
    Total removal:               2.77  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.286           6.56         1000       
   Water     24.1            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.155           8.1e+003     0          
     Persistence Time: 954 hr

    Click to predict properties on the Chemicalize site


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