ChemSpider 2D Image | N-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide | C22H24N2O4

N-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide

  • Molecular FormulaC22H24N2O4
  • Average mass380.437 Da
  • Monoisotopic mass380.173615 Da
  • ChemSpider ID2141510

More details:

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

N-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-N-[2-(4-methoxyphenyl)ethyl]propanamid [German] [ACD/IUPAC Name]
N-(2,5-Dioxo-1-phenyl-3-pyrrolidinyl)-N-[2-(4-methoxyphenyl)ethyl]propanamide [ACD/IUPAC Name]
N-(2,5-Dioxo-1-phényl-3-pyrrolidinyl)-N-[2-(4-méthoxyphényl)éthyl]propanamide [French] [ACD/IUPAC Name]
Propanamide, N-(2,5-dioxo-1-phenyl-3-pyrrolidinyl)-N-[2-(4-methoxyphenyl)ethyl]- [ACD/Index Name]
340696-86-8 [RN]
AC1MF5JO
AGN-PC-0JZQQB
MolPort-001-632-294
N-(2,5-dioxo-1-phenylazolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
N-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A1806/0076294 [DBID]
AG-205/37106131 [DBID]
BAS 00867429 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 636.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.1±3.0 kJ/mol
    Flash Point: 338.9±31.5 °C
    Index of Refraction: 1.610
    Molar Refractivity: 105.6±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.76
    ACD/LogD (pH 5.5): 2.26
    ACD/BCF (pH 5.5): 30.48
    ACD/KOC (pH 5.5): 401.65
    ACD/LogD (pH 7.4): 2.26
    ACD/BCF (pH 7.4): 30.48
    ACD/KOC (pH 7.4): 401.65
    Polar Surface Area: 67 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 56.1±5.0 dyne/cm
    Molar Volume: 304.5±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) =  1.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-013  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  196.3
       log Kow used: 1.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0707 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.927E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.54  (KowWin est)
  Log Kaw used:  -12.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.724
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0912
   Biowin2 (Non-Linear Model)     :   0.9928
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1933  (months      )
   Biowin4 (Primary Survey Model) :   3.5178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0523
   Biowin6 (MITI Non-Linear Model):   0.0136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5040
 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):  7.84E-009 Pa (5.88E-011 mm Hg)
  Log Koa (Koawin est  ): 13.724
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  383 
       Octanol/air (Koa) model:  13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1731 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.642 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    :  3.425E+004
      Log Koc:  4.535 

 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 = 0.484 (BCF = 3.051)
       log Kow used: 1.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.137E+010  hours   (2.974E+009 days)
    Half-Life from Model Lake : 7.786E+011  hours   (3.244E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       0.00378         3.28         1000       
   Water     33.9            1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.49e+003 hr

    Click to predict properties on the Chemicalize site


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