ChemSpider 2D Image | tert-butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate | C13H15ClN2O2

tert-butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate

  • Molecular FormulaC13H15ClN2O2
  • Average mass266.723 Da
  • Monoisotopic mass266.082214 Da
  • ChemSpider ID10741357

More details:

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

163798-87-6 [RN]
1H-Benzimidazole-1-carboxylic acid, 2-(chloromethyl)-, 1,1-dimethylethyl ester [ACD/Index Name]
2-(Chlorométhyl)-1H-benzimidazole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-(chlormethyl)-1H-benzimidazol-1-carboxylat [German] [ACD/IUPAC Name]
tert-butyl 2-(chloromethyl)-1H-1,3-benzodiazole-1-carboxylate
tert-butyl 2-(chloromethyl)-1H-benzimidazole-1-carboxylate
[163798-87-6] [RN]
1-(1-Acetyl-1H-indazol-3-yl)-1H-pyrrole-2,5-dione [ACD/IUPAC Name]
1-(tert-butoxycarbonyl)-2-(chloromethyl)benzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 377.6±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.5±3.0 kJ/mol
    Flash Point: 182.2±28.4 °C
    Index of Refraction: 1.572
    Molar Refractivity: 71.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.22
    ACD/LogD (pH 5.5): 3.06
    ACD/BCF (pH 5.5): 125.57
    ACD/KOC (pH 5.5): 1106.51
    ACD/LogD (pH 7.4): 3.07
    ACD/BCF (pH 7.4): 125.61
    ACD/KOC (pH 7.4): 1106.86
    Polar Surface Area: 44 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 40.8±7.0 dyne/cm
    Molar Volume: 216.2±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-007  (Modified Grain method)
    Subcooled liquid VP: 4.87E-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):  33.04
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.94 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 :   5.31E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -4.663  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3252
   Biowin2 (Non-Linear Model)     :   0.0127
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2244  (months      )
   Biowin4 (Primary Survey Model) :   3.2089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0343
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1406
 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):  0.000649 Pa (4.87E-006 mm Hg)
  Log Koa (Koawin est  ): 7.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00462 
       Octanol/air (Koa) model:  1.92E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.143 
       Mackay model           :  0.27 
       Octanol/air (Koa) model:  0.00153 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.9848 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.379 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.206 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  862.9
      Log Koc:  2.936 

 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 = 1.790 (BCF = 61.61)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.31E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1802  hours   (75.1 days)
    Half-Life from Model Lake :  1.98E+004  hours   (825 days)

 Removal In Wastewater Treatment:
    Total removal:               8.22  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.17            6.76         1000       
   Water     14.7            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  0.642           1.3e+004     0          
     Persistence Time: 1.63e+003 hr

    Click to predict properties on the Chemicalize site


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