ChemSpider 2D Image | 1-(4-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide | C11H11FN2O2

1-(4-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC11H11FN2O2
  • Average mass222.216 Da
  • Monoisotopic mass222.080460 Da
  • ChemSpider ID4993745

More details:

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

1-(4-Fluorophenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-Fluorophényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
1-(4-Fluorphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-(4-fluorophenyl)-5-oxo- [ACD/Index Name]
878730-38-2 [RN]
[878730-38-2] [RN]
1-(4-Fluoro-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid amide
BS-4304
MFCD07134686

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

ASN 12773279 [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: 556.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.8±3.0 kJ/mol
    Flash Point: 290.5±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 54.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.17
    ACD/LogD (pH 5.5): 0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.14
    ACD/LogD (pH 7.4): 0.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 31.14
    Polar Surface Area: 63 Å2
    Polarizability: 21.7±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 163.1±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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  173.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.98E-008  (Modified Grain method)
    Subcooled liquid VP: 3.14E-006 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):  4957
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6983e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.297E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -9.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.510
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2521
   Biowin2 (Non-Linear Model)     :   0.0050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1927  (months      )
   Biowin4 (Primary Survey Model) :   3.9514  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4064
   Biowin6 (MITI Non-Linear Model):   0.0051
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8820
 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):  0.000419 Pa (3.14E-006 mm Hg)
  Log Koa (Koawin est  ): 8.510
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00717 
       Octanol/air (Koa) model:  7.94E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.206 
       Mackay model           :  0.364 
       Octanol/air (Koa) model:  0.00631 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.9646 E-12 cm3/molecule-sec
      Half-Life =     0.487 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.844 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.285 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.2
      Log Koc:  2.128 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.08E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.196E+007  hours   (1.748E+006 days)
    Half-Life from Model Lake : 4.578E+008  hours   (1.907E+007 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       0.000323        11.7         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement