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ChemSpider 2D Image | tert-Butyl 2-chloro-1H-benzo[d]imidazole-1-carboxylate | C12H13ClN2O2

tert-Butyl 2-chloro-1H-benzo[d]imidazole-1-carboxylate

  • Molecular FormulaC12H13ClN2O2
  • Average mass252.697 Da
  • Monoisotopic mass252.066559 Da
  • ChemSpider ID11637413

More details:

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

1H-Benzimidazole-1-carboxylic acid, 2-chloro-, 1,1-dimethylethyl ester [ACD/Index Name]
214147-60-1 [RN]
2-Chloro-1H-benzimidazole-1-carboxylate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
2-Methyl-2-propanyl 2-chloro-1H-benzimidazole-1-carboxylate [ACD/IUPAC Name]
2-Methyl-2-propanyl-2-chlor-1H-benzimidazol-1-carboxylat [German] [ACD/IUPAC Name]
tert-Butyl 2-chloro-1H-benzo[d]imidazole-1-carboxylate
1-t-Butyloxycarbonyl-2-chlorobenzimidazole
2-Chlorobenzoimidazole-1-carboxylic acid tert-butyl ester
2-Chloro-benzoimidazole-1-carboxylic acid tert-butyl ester
DS-9723
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 367.5±25.0 °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: 176.1±23.2 °C
    Index of Refraction: 1.580
    Molar Refractivity: 66.6±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 296.00
    ACD/KOC (pH 5.5): 2044.35
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 296.01
    ACD/KOC (pH 7.4): 2044.42
    Polar Surface Area: 44 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 41.5±7.0 dyne/cm
    Molar Volume: 200.1±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-006  (Modified Grain method)
    Subcooled liquid VP: 1.86E-005 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):  53.9
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.834E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -4.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.464
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2609
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2220  (months      )
   Biowin4 (Primary Survey Model) :   3.1644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0682
   Biowin6 (MITI Non-Linear Model):   0.0171
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5209
 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):  0.00248 Pa (1.86E-005 mm Hg)
  Log Koa (Koawin est  ): 7.464
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00121 
       Octanol/air (Koa) model:  7.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0419 
       Mackay model           :  0.0882 
       Octanol/air (Koa) model:  0.000571 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8264 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.970 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.065 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  446.6
      Log Koc:  2.650 

 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 = 1.669 (BCF = 46.66)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      923.1  hours   (38.46 days)
    Half-Life from Model Lake :  1.02E+004  hours   (425.2 days)

 Removal In Wastewater Treatment:
    Total removal:               6.48  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.259           9.94         1000       
   Water     15.6            1.44e+003    1000       
   Soil      83.7            2.88e+003    1000       
   Sediment  0.472           1.3e+004     0          
     Persistence Time: 1.57e+003 hr

    Click to predict properties on the Chemicalize site


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