ChemSpider 2D Image | 1-(4-{2-[(4-Fluorophenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidinecarboxamide | C19H18FN3O4

1-(4-{2-[(4-Fluorophenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC19H18FN3O4
  • Average mass371.362 Da
  • Monoisotopic mass371.128143 Da
  • ChemSpider ID2404322

More details:






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

1-(4-{2-[(4-Fluorophenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-{2-[(4-Fluorophényl)amino]-2-oxoéthoxy}phényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-{2-[(4-Fluorphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-[4-[2-[(4-fluorophenyl)amino]-2-oxoethoxy]phenyl]-5-oxo- [ACD/Index Name]
1-(4-{[(4-FLUOROPHENYL)CARBAMOYL]METHOXY}PHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE
1-(4-{2-[(4-fluorophenyl)amino]-2-oxoethoxy}phenyl)-5-oxopyrrolidine-3-carboxamide
1-[4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
1-{4-[(4-Fluoro-phenylcarbamoyl)-methoxy]-phenyl}-5-oxo-pyrrolidine-3-carboxylic acid amide
1-{4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl}-5-oxo-3-pyrrolidinecarboxamide
461440-61-9 [RN]

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

BAS 05428140 [DBID]
EU-0015294 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 786.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 114.4±3.0 kJ/mol
    Flash Point: 429.6±32.9 °C
    Index of Refraction: 1.639
    Molar Refractivity: 95.2±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.58
    ACD/LogD (pH 5.5): 0.82
    ACD/BCF (pH 5.5): 2.48
    ACD/KOC (pH 5.5): 66.75
    ACD/LogD (pH 7.4): 0.82
    ACD/BCF (pH 7.4): 2.48
    ACD/KOC (pH 7.4): 66.75
    Polar Surface Area: 102 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 65.3±3.0 dyne/cm
    Molar Volume: 264.6±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) =  0.27
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  632.98  (Adapted Stein & Brown method)
        Melting Pt (deg C):  274.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.78E-014  (Modified Grain method)
        Subcooled liquid VP: 1.01E-011 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):  131.5
           log Kow used: 0.27 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1840.8 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.30E-019  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  6.614E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.27  (KowWin est)
      Log Kaw used:  -16.525  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.795
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5231
       Biowin2 (Non-Linear Model)     :   0.0777
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7508  (months      )
       Biowin4 (Primary Survey Model) :   4.0188  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3669
       Biowin6 (MITI Non-Linear Model):   0.0015
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.6276
     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):  1.35E-009 Pa (1.01E-011 mm Hg)
      Log Koa (Koawin est  ): 16.795
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.23E+003 
           Octanol/air (Koa) model:  1.53E+004 
       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 =  37.4868 E-12 cm3/molecule-sec
          Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.424 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    :  2.117E+004
          Log Koc:  4.326 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.27 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.3E-019 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.546E+015  hours   (6.44E+013 days)
        Half-Life from Model Lake : 1.686E+016  hours   (7.025E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       1.43e-006       6.85         1000       
       Water     48.2            1.44e+003    1000       
       Soil      51.7            2.88e+003    1000       
       Sediment  0.0954          1.3e+004     0          
         Persistence Time: 1.19e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement