ChemSpider 2D Image | 1-(2-Chlorobenzyl)-2-(methylsulfonyl)-1H-benzimidazole | C15H13ClN2O2S

1-(2-Chlorobenzyl)-2-(methylsulfonyl)-1H-benzimidazole

  • Molecular FormulaC15H13ClN2O2S
  • Average mass320.794 Da
  • Monoisotopic mass320.038635 Da
  • ChemSpider ID595347

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

1-(2-Chlorbenzyl)-2-(methylsulfonyl)-1H-benzimidazol [German] [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-2-(methylsulfonyl)-1H-benzimidazole [ACD/IUPAC Name]
1-(2-Chlorobenzyl)-2-(méthylsulfonyl)-1H-benzimidazole [French] [ACD/IUPAC Name]
1-(2-Chloro-benzyl)-2-methanesulfonyl-1H-benzoimidazole
1-[(2-chlorophenyl)methyl]-2-methanesulfonyl-1H-1,3-benzodiazole
1H-Benzimidazole, 1-[(2-chlorophenyl)methyl]-2-(methylsulfonyl)- [ACD/Index Name]
312279-00-8 [RN]
1-(2-Chlorobenzyl)-2-(methylsulfonyl)-1H-benzo[d]imidazole
1-[(2-chlorophenyl)methyl]-2-(methylsulfonyl)benzimidazole
1-[(2-chlorophenyl)methyl]-2-methylsulfonylbenzimidazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03710306 [DBID]
ZINC00049455 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 526.8±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.4±30.7 °C
    Index of Refraction: 1.653
    Molar Refractivity: 85.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 208.99
    ACD/KOC (pH 5.5): 1593.48
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.02
    ACD/KOC (pH 7.4): 1593.66
    Polar Surface Area: 60 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 52.1±7.0 dyne/cm
    Molar Volume: 232.8±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-010  (Modified Grain method)
    Subcooled liquid VP: 2.37E-008 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):  45.46
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  32.079 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.154E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -8.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.055
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4124
   Biowin2 (Non-Linear Model)     :   0.0276
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2837  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2196  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2256
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4165
 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):  3.16E-006 Pa (2.37E-008 mm Hg)
  Log Koa (Koawin est  ): 11.055
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  0.0279 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.69 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.3626 E-12 cm3/molecule-sec
      Half-Life =     0.941 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.296 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9176
      Log Koc:  3.963 

 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 = 1.382 (BCF = 24.1)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.71E+006  hours   (4.046E+005 days)
    Half-Life from Model Lake : 1.059E+008  hours   (4.414E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.041           22.6         1000       
   Water     14.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  0.177           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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