ChemSpider 2D Image | N-[1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-phenylethyl)propanamide | C21H21FN2O3

N-[1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-phenylethyl)propanamide

  • Molecular FormulaC21H21FN2O3
  • Average mass368.401 Da
  • Monoisotopic mass368.153625 Da
  • ChemSpider ID2142020

More details:

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

N-[1-(4-Fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-phenylethyl)propanamide [ACD/IUPAC Name]
N-[1-(4-Fluorophényl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-phényléthyl)propanamide [French] [ACD/IUPAC Name]
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(2-phenylethyl)propanamide
N-[1-(4-Fluorphenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-phenylethyl)propanamid [German] [ACD/IUPAC Name]
Propanamide, N-[1-(4-fluorophenyl)-2,5-dioxo-3-pyrrolidinyl]-N-(2-phenylethyl)- [ACD/Index Name]
317342-34-0 [RN]
N-[1-(4-fluorophenyl)-2,5-dioxoazolidin-3-yl]-N-(2-phenylethyl)propanamide
N-[1-(4-FLUOROPHENYL)-2,5-DIOXOPYRROLIDIN-3-YL]-N-PHENETHYLPROPANAMIDE
N-[1-(4-Fluoro-phenyl)-2,5-dioxo-pyrrolidin-3-yl]-N-phenethyl-propionamide

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

A1986/0083493 [DBID]
BIM-0031789.P001 [DBID]
CBMicro_031846 [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: 621.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.1±3.0 kJ/mol
    Flash Point: 329.8±31.5 °C
    Index of Refraction: 1.608
    Molar Refractivity: 99.3±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.90
    ACD/LogD (pH 5.5): 2.09
    ACD/BCF (pH 5.5): 22.83
    ACD/KOC (pH 5.5): 326.62
    ACD/LogD (pH 7.4): 2.09
    ACD/BCF (pH 7.4): 22.83
    ACD/KOC (pH 7.4): 326.62
    Polar Surface Area: 58 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 55.0±5.0 dyne/cm
    Molar Volume: 287.2±5.0 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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-012  (Modified Grain method)
    Subcooled liquid VP: 2.85E-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):  183.9
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.768E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -10.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1551
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8710  (months      )
   Biowin4 (Primary Survey Model) :   3.4715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0902
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6024
 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):  3.8E-008 Pa (2.85E-010 mm Hg)
  Log Koa (Koawin est  ): 12.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  78.9 
       Octanol/air (Koa) model:  0.869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  47.7643 E-12 cm3/molecule-sec
      Half-Life =     0.224 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.687 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    :  7.794E+004
      Log Koc:  4.892 

 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 = 0.577 (BCF = 3.771)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.556E+009  hours   (1.482E+008 days)
    Half-Life from Model Lake :  3.88E+010  hours   (1.616E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0131          5.37         1000       
   Water     31.3            1.44e+003    1000       
   Soil      68.6            2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement