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

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

  • Molecular FormulaC20H17FN2O3S
  • Average mass384.424 Da
  • Monoisotopic mass384.094391 Da
  • ChemSpider ID940912

More details:






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

Acetamide, N-(4-fluorophenyl)-2-[phenyl(phenylsulfonyl)amino]- [ACD/Index Name]
N-(4-Fluorophenyl)-N2-phenyl-N2-(phenylsulfonyl)glycinamide [ACD/IUPAC Name]
N-(4-Fluorophényl)-N2-phényl-N2-(phénylsulfonyl)glycinamide [French] [ACD/IUPAC Name]
N-(4-Fluorphenyl)-N2-phenyl-N2-(phenylsulfonyl)glycinamid [German] [ACD/IUPAC Name]
2-(Benzenesulfonyl-phenyl-amino)-N-(4-fluoro-phenyl)-acetamide
331727-06-1 [RN]
MFCD00665376 [MDL number]
N-(4-fluorophenyl)-2-(N-phenylbenzenesulfonamido)acetamide
N-(4-fluorophenyl)-2-[(phenylsulfonyl)anilino]acetamide
N-(4-fluorophenyl)-2-[phenyl(phenylsulfonyl)amino]acetamide

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

BAS 00499127 [DBID]
Bionet1_001866 [DBID]
ZINC00829905 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    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: 3.34
    ACD/LogD (pH 5.5): 3.18
    ACD/BCF (pH 5.5): 154.71
    ACD/KOC (pH 5.5): 1284.86
    ACD/LogD (pH 7.4): 3.18
    ACD/BCF (pH 7.4): 154.71
    ACD/KOC (pH 7.4): 1284.85
    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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