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, version: 14.00

    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


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