ChemSpider 2D Image | N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide | C22H26N2O5

N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID2194187

More details:

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

3-Pyrrolidinecarboxamide, N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo- [ACD/Index Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-[2-(3,4-Diméthoxyphényl)éthyl]-1-(4-méthoxyphényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
1-(4-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid [2-(3,4-dimethoxy-phenyl)-ethyl]-amide
296893-39-5 [RN]
N-[2-(3,4-dimethoxyphenyl)ethyl][1-(4-methoxyphenyl)-5-oxopyrrolidin-3-yl]carboxamide

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

A2126/0089214 [DBID]
BAS 04239426 [DBID]
MLS000112012 [DBID]
SMR000107930 [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: 697.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 375.3±31.5 °C
    Index of Refraction: 1.572
    Molar Refractivity: 108.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.69
    ACD/LogD (pH 5.5): 1.88
    ACD/BCF (pH 5.5): 15.73
    ACD/KOC (pH 5.5): 250.14
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.73
    ACD/KOC (pH 7.4): 250.14
    Polar Surface Area: 77 Å2
    Polarizability: 43.0±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 329.7±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) =  1.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  594.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-013  (Modified Grain method)
    Subcooled liquid VP: 1.01E-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):  127.4
       log Kow used: 1.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.904 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.230E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (KowWin est)
  Log Kaw used:  -13.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.080
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4285
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9610  (months      )
   Biowin4 (Primary Survey Model) :   3.8465  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4700
   Biowin6 (MITI Non-Linear Model):   0.1558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9687
 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-008 Pa (1.01E-010 mm Hg)
  Log Koa (Koawin est  ): 15.080
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  223 
       Octanol/air (Koa) model:  295 
   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 =  87.0916 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.474 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    :  1.445E+004
      Log Koc:  4.160 

 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 = 0.554 (BCF = 3.577)
       log Kow used: 1.63 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.346E+012  hours   (5.61E+010 days)
    Half-Life from Model Lake : 1.469E+013  hours   (6.12E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000115        2.95         1000       
   Water     31.7            1.44e+003    1000       
   Soil      68.2            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.58e+003 hr

    Click to predict properties on the Chemicalize site


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