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Search term: MF = 'C_{19}H_{14}ClFN_{2}O_{3}S'
ChemSpider 2D Image | N-(3-Chloro-4-fluorophenyl)-4-[(phenylsulfonyl)amino]benzamide | C19H14ClFN2O3S

N-(3-Chloro-4-fluorophenyl)-4-[(phenylsulfonyl)amino]benzamide

  • Molecular FormulaC19H14ClFN2O3S
  • Average mass404.842 Da
  • Monoisotopic mass404.039764 Da
  • ChemSpider ID1049225

More details:

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

Benzamide, N-(3-chloro-4-fluorophenyl)-4-[(phenylsulfonyl)amino]- [ACD/Index Name]
N-(3-Chlor-4-fluorphenyl)-4-[(phenylsulfonyl)amino]benzamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophenyl)-4-[(phenylsulfonyl)amino]benzamide [ACD/IUPAC Name]
N-(3-Chloro-4-fluorophényl)-4-[(phénylsulfonyl)amino]benzamide [French] [ACD/IUPAC Name]
4-(benzenesulfonamido)-N-(3-chloro-4-fluorophenyl)benzamide
4-BENZENESULFONAMIDO-N-(3-CHLORO-4-FLUOROPHENYL)BENZAMIDE
4-Benzenesulfonylamino-N-(3-chloro-4-fluoro-phenyl)-benzamide
831187-18-9 [RN]

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

ZINC01058594 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.668
    Molar Refractivity: 102.0±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.11
    ACD/LogD (pH 5.5): 4.15
    ACD/BCF (pH 5.5): 835.94
    ACD/KOC (pH 5.5): 4280.40
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 392.84
    ACD/KOC (pH 7.4): 2011.51
    Polar Surface Area: 84 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 273.6±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  582.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.26E-013  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  0.7638
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.063E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -11.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0994
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6588  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3221  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2435
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0610
 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):  2.8E-008 Pa (2.1E-010 mm Hg)
  Log Koa (Koawin est  ): 15.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  107 
       Octanol/air (Koa) model:  1.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2517 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.784E+004
      Log Koc:  4.578 

 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 = 2.522 (BCF = 332.4)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.578E+010  hours   (1.074E+009 days)
    Half-Life from Model Lake : 2.812E+011  hours   (1.172E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000535        6.07         1000       
   Water     3.9             4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.68            3.89e+004    0          
     Persistence Time: 8.21e+003 hr

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