ChemSpider 2D Image | 4-Fluoro-N-{4-[methyl(phenyl)sulfamoyl]phenyl}benzamide | C20H17FN2O3S

4-Fluoro-N-{4-[methyl(phenyl)sulfamoyl]phenyl}benzamide

  • Molecular FormulaC20H17FN2O3S
  • Average mass384.424 Da
  • Monoisotopic mass384.094391 Da
  • ChemSpider ID1031990

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

4-Fluor-N-{4-[methyl(phenyl)sulfamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
4-Fluoro-N-{4-[methyl(phenyl)sulfamoyl]phenyl}benzamide [ACD/IUPAC Name]
4-Fluoro-N-{4-[méthyl(phényl)sulfamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 4-fluoro-N-[4-[(methylphenylamino)sulfonyl]phenyl]- [ACD/Index Name]
(4-fluorophenyl)-N-{4-[(methylphenylamino)sulfonyl]phenyl}carboxamide
4-fluoro-N-(4-{[methyl(phenyl)amino]sulfonyl}phenyl)benzamide
4-Fluoro-N-[4-(methyl-phenyl-sulfamoyl)-phenyl]-benzamide
4-fluoro-N-[4-[methyl(phenyl)sulfamoyl]phenyl]benzamide
4-fluoro-N-{4-[(methylanilino)sulfonyl]phenyl}benzamide
714278-69-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-329/42613118 [DBID]
ZINC01003998 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.649
    Molar Refractivity: 102.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.27
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 168.96
    ACD/KOC (pH 5.5): 1368.52
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 168.96
    ACD/KOC (pH 7.4): 1368.51
    Polar Surface Area: 75 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 280.2±3.0 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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-012  (Modified Grain method)
    Subcooled liquid VP: 5.96E-010 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):  0.3121
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.022313 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.214E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0928
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9105  (months      )
   Biowin4 (Primary Survey Model) :   3.5169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1803
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8338
 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):  7.95E-008 Pa (5.96E-010 mm Hg)
  Log Koa (Koawin est  ): 15.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.8 
       Octanol/air (Koa) model:  294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.5624 E-12 cm3/molecule-sec
      Half-Life =     0.576 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.938E+004
      Log Koc:  4.468 

 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 = 2.986 (BCF = 967.7)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.111E+008  hours   (3.796E+007 days)
    Half-Life from Model Lake : 9.939E+009  hours   (4.141E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       0.0117          13.8         1000       
   Water     7.04            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.2e+003 hr

    Click to predict properties on the Chemicalize site


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