ChemSpider 2D Image | N-[(4-Fluorophenyl)carbamoyl]-4-methylbenzenesulfonamide | C14H13FN2O3S

N-[(4-Fluorophenyl)carbamoyl]-4-methylbenzenesulfonamide

  • Molecular FormulaC14H13FN2O3S
  • Average mass308.328 Da
  • Monoisotopic mass308.063080 Da
  • ChemSpider ID661873

More details:

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

Benzenesulfonamide, N-[[(4-fluorophenyl)amino]carbonyl]-4-methyl- [ACD/Index Name]
N-[(4-Fluorophenyl)carbamoyl]-4-methylbenzenesulfonamide [ACD/IUPAC Name]
N-[(4-Fluorophényl)carbamoyl]-4-méthylbenzènesulfonamide [French] [ACD/IUPAC Name]
N-[(4-Fluorphenyl)carbamoyl]-4-methylbenzolsulfonamid [German] [ACD/IUPAC Name]
((4-FLUOROPHENYL)AMINO)-N-((4-METHYLPHENYL)SULFONYL)FORMAMIDE
[(4-fluorophenyl)amino]-N-[(4-methylphenyl)sulfonyl]carboxamide
1-(4-fluorophenyl)-3-(4-methylbenzenesulfonyl)urea
1-(4-Fluorophenyl)-3-(4-methylphenyl)sulfonylurea
1-(Tolylsulfonyl)-3-(4-fluoro-phenyl)-urea (1/2CH2Cl2)
1513-05-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02257568 [DBID]
EU-0016411 [DBID]
MLS000035515 [DBID]
SMR000123094 [DBID]
ZINC00213788 [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: 1.613
Molar Refractivity: 77.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 7.76
ACD/KOC (pH 5.5): 69.54
ACD/LogD (pH 7.4): 1.06
ACD/BCF (pH 7.4): 1.27
ACD/KOC (pH 7.4): 11.40
Polar Surface Area: 84 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 55.5±3.0 dyne/cm
Molar Volume: 221.5±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-009  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  34.6
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0955 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.779E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -8.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1546
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0360  (months      )
   Biowin4 (Primary Survey Model) :   3.3478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0001
 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):  2.12E-005 Pa (1.59E-007 mm Hg)
  Log Koa (Koawin est  ): 11.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.161 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.836 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.928 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.6229 E-12 cm3/molecule-sec
      Half-Life =     0.643 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.721 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1860
      Log Koc:  3.270 

 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 = 1.555 (BCF = 35.91)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.243E+007  hours   (1.351E+006 days)
    Half-Life from Model Lake : 3.538E+008  hours   (1.474E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       0.00135         15.4         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.236           1.3e+004     0          
     Persistence Time: 2.64e+003 hr

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