ChemSpider 2D Image | N-(4-Fluorobenzyl)-4-sulfamoylbenzamide | C14H13FN2O3S

N-(4-Fluorobenzyl)-4-sulfamoylbenzamide

  • Molecular FormulaC14H13FN2O3S
  • Average mass308.328 Da
  • Monoisotopic mass308.063080 Da
  • ChemSpider ID393646

More details:

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

4-(AMINOSULFONYL)-N-[(4-FLUOROPHENYL)METHYL]-BENZAMIDE
Benzamide, 4-(aminosulfonyl)-N-[(4-fluorophenyl)methyl]- [ACD/Index Name]
N-(4-Fluorbenzyl)-4-sulfamoylbenzamid [German] [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-4-sulfamoylbenzamide [ACD/IUPAC Name]
N-(4-Fluorobenzyl)-4-sulfamoylbenzamide [French] [ACD/IUPAC Name]
4-fluoro-SBB
IH4
INV
N-[(4-fluorophenyl)methyl]-4-sulfamoylbenzamide

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: 1.605
Molar Refractivity: 77.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.35
ACD/KOC (pH 5.5): 115.59
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.32
ACD/KOC (pH 7.4): 115.04
Polar Surface Area: 98 Å2
Polarizability: 30.5±0.5 10-24cm3
Surface Tension: 53.9±3.0 dyne/cm
Molar Volume: 223.6±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-010  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  586.6
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  401.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.867E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -11.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.323
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0009
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0567  (months      )
   Biowin4 (Primary Survey Model) :   3.6218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0511
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5026
 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):  3.57E-006 Pa (2.68E-008 mm Hg)
  Log Koa (Koawin est  ): 13.323
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.84 
       Octanol/air (Koa) model:  5.16 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.968 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6851 E-12 cm3/molecule-sec
      Half-Life =     0.843 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.118 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4381
      Log Koc:  3.642 

 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 = 0.447 (BCF = 2.798)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.864E+010  hours   (1.193E+009 days)
    Half-Life from Model Lake : 3.124E+011  hours   (1.302E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       1.56e-005       20.2         1000       
   Water     34.8            1.44e+003    1000       
   Soil      65.1            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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