ChemSpider 2D Image | 1-[(4-Chloro-3-methylphenyl)sulfonyl]-2-methyl-1H-benzimidazole | C15H13ClN2O2S

1-[(4-Chloro-3-methylphenyl)sulfonyl]-2-methyl-1H-benzimidazole

  • Molecular FormulaC15H13ClN2O2S
  • Average mass320.794 Da
  • Monoisotopic mass320.038635 Da
  • ChemSpider ID2170268

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

1-[(4-Chlor-3-methylphenyl)sulfonyl]-2-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1-[(4-Chloro-3-methylphenyl)sulfonyl]-2-methyl-1H-benzimidazole [ACD/IUPAC Name]
1-[(4-Chloro-3-méthylphényl)sulfonyl]-2-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(4-chloro-3-methylphenyl)sulfonyl]-2-methyl- [ACD/Index Name]
1-(4-chloro-3-methylphenyl)sulfonyl-2-methylbenzimidazole
325814-24-2 [RN]
AC1MFLLM
AGN-PC-0KMHT9
AKOS001644966
CHEMBL3112688
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00105050 [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: 517.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 79.0±3.0 kJ/mol
    Flash Point: 266.8±32.9 °C
    Index of Refraction: 1.654
    Molar Refractivity: 85.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.16
    ACD/LogD (pH 5.5): 3.36
    ACD/BCF (pH 5.5): 209.85
    ACD/KOC (pH 5.5): 1598.15
    ACD/LogD (pH 7.4): 3.36
    ACD/BCF (pH 7.4): 209.85
    ACD/KOC (pH 7.4): 1598.21
    Polar Surface Area: 60 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 50.4±7.0 dyne/cm
    Molar Volume: 231.9±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) =  4.29

 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):  2.019
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.81595 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.41E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.850E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -8.415  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5217
   Biowin2 (Non-Linear Model)     :   0.0826
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1340  (months      )
   Biowin4 (Primary Survey Model) :   3.0825  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0956
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9777
 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  ): 12.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.949 
       Octanol/air (Koa) model:  1.24 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.972 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6130 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.357 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    :  1.064E+004
      Log Koc:  4.027 

 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 = 2.602 (BCF = 399.5)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  9.41E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.114E+007  hours   (4.643E+005 days)
    Half-Life from Model Lake : 1.216E+008  hours   (5.065E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.0167          2.71         1000       
   Water     9.14            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  5.51            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

    Click to predict properties on the Chemicalize site


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