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ChemSpider 2D Image | N~2~-(4-Fluorophenyl)-N-phenyl-N~2~-(phenylsulfonyl)glycinamide | C20H17FN2O3S

N2-(4-Fluorophenyl)-N-phenyl-N2-(phenylsulfonyl)glycinamide

  • Molecular FormulaC20H17FN2O3S
  • Average mass384.424 Da
  • Monoisotopic mass384.094391 Da
  • ChemSpider ID940819

More details:

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

Acetamide, 2-[(4-fluorophenyl)(phenylsulfonyl)amino]-N-phenyl- [ACD/Index Name]
N2-(4-Fluorophenyl)-N-phenyl-N2-(phenylsulfonyl)glycinamide [ACD/IUPAC Name]
N2-(4-Fluorophényl)-N-phényl-N2-(phénylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N2-(4-Fluorphenyl)-N-phenyl-N2-(phenylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
2-[Benzenesulfonyl-(4-fluoro-phenyl)-amino]-N-phenyl-acetamide
2-[N-(4-FLUOROPHENYL)BENZENESULFONAMIDO]-N-PHENYLACETAMIDE
N2-(4-fluorophenyl)-N1-phenyl-N2-(phenylsulfonyl)glycinamide

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

BAS 00491082 [DBID]
BIM-0012739.P001 [DBID]
CBMicro_012752 [DBID]
ZINC00829706 [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: 1.653
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.62
ACD/KOC (pH 5.5): 1218.24
ACD/LogD (pH 7.4): 3.14
ACD/BCF (pH 7.4): 143.62
ACD/KOC (pH 7.4): 1218.24
Polar Surface Area: 75 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 278.8±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.06  (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):  2.935
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.07743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.481E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -9.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.070
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2209
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9325  (months      )
   Biowin4 (Primary Survey Model) :   3.5218  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1231
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6055
 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  ): 13.070
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.8 
       Octanol/air (Koa) model:  2.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.5391 E-12 cm3/molecule-sec
      Half-Life =     0.454 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.453 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    :  8.023E+004
      Log Koc:  4.904 

 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 = 2.108 (BCF = 128.3)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.233E+008  hours   (5.138E+006 days)
    Half-Life from Model Lake : 1.345E+009  hours   (5.605E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       0.0648          10.9         1000       
   Water     10.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  1.28            1.3e+004     0          
     Persistence Time: 2.43e+003 hr

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