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ChemSpider 2D Image | 1-[(4-Fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole | C14H11FN2O2S

1-[(4-Fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole

  • Molecular FormulaC14H11FN2O2S
  • Average mass290.313 Da
  • Monoisotopic mass290.052521 Da
  • ChemSpider ID704171

More details:

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

1-[(4-Fluorophenyl)sulfonyl]-2-methyl-1H-benzimidazole [ACD/IUPAC Name]
1-[(4-Fluorophényl)sulfonyl]-2-méthyl-1H-benzimidazole [French] [ACD/IUPAC Name]
1-[(4-Fluorphenyl)sulfonyl]-2-methyl-1H-benzimidazol [German] [ACD/IUPAC Name]
1H-Benzimidazole, 1-[(4-fluorophenyl)sulfonyl]-2-methyl- [ACD/Index Name]
1-((4-fluorophenyl)sulfonyl)-2-methyl-1H-benzo[d]imidazole
1-(4-Fluoro-benzenesulfonyl)-2-methyl-1H-benzoimidazole
1-(4-fluorophenyl)sulfonyl-2-methylbenzimidazole
1DD
324777-01-7 [RN]
4-fluoro-1-[(2-methylbenzimidazolyl)sulfonyl]benzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0008480.P001 [DBID]
CBMicro_008357 [DBID]
ZINC00313624 [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: 475.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.9±3.0 kJ/mol
    Flash Point: 241.4±29.3 °C
    Index of Refraction: 1.641
    Molar Refractivity: 75.9±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.15
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 56.77
    ACD/KOC (pH 5.5): 626.90
    ACD/LogD (pH 7.4): 2.61
    ACD/BCF (pH 7.4): 56.77
    ACD/KOC (pH 7.4): 626.93
    Polar Surface Area: 60 Å2
    Polarizability: 30.1±0.5 10-24cm3
    Surface Tension: 49.6±7.0 dyne/cm
    Molar Volume: 210.3±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-009  (Modified Grain method)
    Subcooled liquid VP: 1.6E-007 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):  21.4
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.576 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.266E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -8.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1460
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0758  (months      )
   Biowin4 (Primary Survey Model) :   3.3738  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0270
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2991
 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):  2.13E-005 Pa (1.6E-007 mm Hg)
  Log Koa (Koawin est  ): 11.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.141 
       Octanol/air (Koa) model:  0.0893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.6397 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.356 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.877 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6437
      Log Koc:  3.809 

 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 = 1.838 (BCF = 68.89)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.445E+006  hours   (3.102E+005 days)
    Half-Life from Model Lake : 8.121E+007  hours   (3.384E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       0.00503         2.71         1000       
   Water     9.98            1.44e+003    1000       
   Soil      89.5            2.88e+003    1000       
   Sediment  0.519           1.3e+004     0          
     Persistence Time: 2.65e+003 hr

    Click to predict properties on the Chemicalize site


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