ChemSpider 2D Image | N-(4-Methoxybenzyl)-1-(4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidinecarboxamide | C28H29N3O5

N-(4-Methoxybenzyl)-1-(4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidinecarboxamide

  • Molecular FormulaC28H29N3O5
  • Average mass487.547 Da
  • Monoisotopic mass487.210724 Da
  • ChemSpider ID2754613

More details:

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

3-Pyrrolidinecarboxamide, N-[(4-methoxyphenyl)methyl]-1-[4-[2-[(4-methylphenyl)amino]-2-oxoethoxy]phenyl]-5-oxo- [ACD/Index Name]
N-(4-Methoxybenzyl)-1-(4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-(4-Methoxybenzyl)-1-(4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-(4-Méthoxybenzyl)-1-(4-{2-[(4-méthylphényl)amino]-2-oxoéthoxy}phényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
446039-70-9 [RN]
5-Oxo-1-[4-(p-tolylcarbamoyl-methoxy)-phenyl]-pyrrolidine-3-carboxylic acid 4-methoxy-benzylamide
N-(4-methoxybenzyl)-1-(4-{2-[(4-methylphenyl)amino]-2-oxoethoxy}phenyl)-5-oxopyrrolidine-3-carboxamide
N-(4-methoxybenzyl)-5-oxo-1-{4-[2-oxo-2-(4-toluidino)ethoxy]phenyl}-3-pyrrolidinecarboxamide
N-[(4-METHOXYPHENYL)METHYL]-1-(4-{[(4-METHYLPHENYL)CARBAMOYL]METHOXY}PHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE
N-[(4-methoxyphenyl)methyl]-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 859.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.3 mmHg at 25°C
    Enthalpy of Vaporization: 124.8±3.0 kJ/mol
    Flash Point: 473.3±34.3 °C
    Index of Refraction: 1.628
    Molar Refractivity: 135.9±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 65.94
    ACD/KOC (pH 5.5): 697.87
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 65.95
    ACD/KOC (pH 7.4): 697.89
    Polar Surface Area: 97 Å2
    Polarizability: 53.9±0.5 10-24cm3
    Surface Tension: 57.4±3.0 dyne/cm
    Molar Volume: 383.0±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.96E-019  (Modified Grain method)
    Subcooled liquid VP: 3.32E-015 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):  3.017
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0128 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.118E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -18.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4644
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7680  (months      )
   Biowin4 (Primary Survey Model) :   3.8463  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2181
   Biowin6 (MITI Non-Linear Model):   0.0213
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2899
 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):  4.43E-013 Pa (3.32E-015 mm Hg)
  Log Koa (Koawin est  ): 21.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+006 
       Octanol/air (Koa) model:  6.15E+008 
   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 =  83.0104 E-12 cm3/molecule-sec
      Half-Life =     0.129 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.546 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    :  8.8E+005
      Log Koc:  5.944 

 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 = 1.514 (BCF = 32.62)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  7.23E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.788E+017  hours   (7.45E+015 days)
    Half-Life from Model Lake : 1.951E+018  hours   (8.128E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       2.89e-005       3.09         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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