ChemSpider 2D Image | 1-(4-Fluorophenyl)-N-[4-(4-morpholinyl)phenyl]-5-oxo-3-pyrrolidinecarboxamide | C21H22FN3O3

1-(4-Fluorophenyl)-N-[4-(4-morpholinyl)phenyl]-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC21H22FN3O3
  • Average mass383.416 Da
  • Monoisotopic mass383.164520 Da
  • ChemSpider ID2229623

More details:

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

1-(4-Fluorophenyl)-N-[4-(4-morpholinyl)phenyl]-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Fluorophényl)-N-[4-(4-morpholinyl)phényl]-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-Fluorphenyl)-N-[4-(4-morpholinyl)phenyl]-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-fluorophenyl)-N-[4-(4-morpholinyl)phenyl]-5-oxo- [ACD/Index Name]
708218-23-9 [RN]
(3S)-1-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (4-morpholin-4-yl-phenyl)-amide
1-(4-fluorophenyl)-N-(4-morpholin-4-ylphenyl)-5-oxopyrrolidine-3-carboxamide
1-(4-fluorophenyl)-N-[4-(morpholin-4-yl)phenyl]-5-oxopyrrolidine-3-carboxamide
AC1MG7V2
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/42478381 [DBID]
BAS 07549322 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 713.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 104.4±3.0 kJ/mol
    Flash Point: 385.6±32.9 °C
    Index of Refraction: 1.631
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.25
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 2.64
    ACD/KOC (pH 5.5): 50.77
    ACD/LogD (pH 7.4): 1.48
    ACD/BCF (pH 7.4): 7.85
    ACD/KOC (pH 7.4): 151.04
    Polar Surface Area: 62 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 286.6±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) =  1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  581.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-013  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  206.8
       log Kow used: 1.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.179 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.969E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.49  (KowWin est)
  Log Kaw used:  -13.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.782
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3773
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5730  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4211  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0447
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0758
 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):  3.05E-008 Pa (2.29E-010 mm Hg)
  Log Koa (Koawin est  ): 14.782
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  98.3 
       Octanol/air (Koa) model:  149 
   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 = 171.4491 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.749 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    :  6562
      Log Koc:  3.817 

 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 = 0.448 (BCF = 2.802)
       log Kow used: 1.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.172E+011  hours   (3.822E+010 days)
    Half-Life from Model Lake : 1.001E+013  hours   (4.169E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       5.44e-005       1.5          1000       
   Water     37.6            4.32e+003    1000       
   Soil      62.3            8.64e+003    1000       
   Sediment  0.0977          3.89e+004    0          
     Persistence Time: 2.06e+003 hr

    Click to predict properties on the Chemicalize site


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