ChemSpider 2D Image | 1-(4-{[(3-METHOXYPHENYL)CARBAMOYL]METHOXY}PHENYL)-5-OXO-N-(2-PHENYLETHYL)PYRROLIDINE-3-CARBOXAMIDE | C28H29N3O5

1-(4-{[(3-METHOXYPHENYL)CARBAMOYL]METHOXY}PHENYL)-5-OXO-N-(2-PHENYLETHYL)PYRROLIDINE-3-CARBOXAMIDE

  • Molecular FormulaC28H29N3O5
  • Average mass487.547 Da
  • Monoisotopic mass487.210724 Da
  • ChemSpider ID3249335

More details:

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

1-(4-{[(3-METHOXYPHENYL)CARBAMOYL]METHOXY}PHENYL)-5-OXO-N-(2-PHENYLETHYL)PYRROLIDINE-3-CARBOXAMIDE
1-(4-{2-[(3-Methoxyphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-N-(2-phenylethyl)-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
1-(4-{2-[(3-Methoxyphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-N-(2-phenylethyl)-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
1-(4-{2-[(3-Méthoxyphényl)amino]-2-oxoéthoxy}phényl)-5-oxo-N-(2-phényléthyl)-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
3-Pyrrolidinecarboxamide, 1-[4-[2-[(3-methoxyphenyl)amino]-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)- [ACD/Index Name]
1-(4-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
1-{4-[(3-Methoxy-phenylcarbamoyl)-methoxy]-phenyl}-5-oxo-pyrrolidine-3-carboxylic acid phenethyl-amide
1-{4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl}-5-oxo-N-(2-phenylethyl)-3-pyrrolidinecarboxamide

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

Density: 1.3±0.1 g/cm3
Boiling Point: 855.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 124.3±3.0 kJ/mol
Flash Point: 471.3±34.3 °C
Index of Refraction: 1.626
Molar Refractivity: 135.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.72
ACD/LogD (pH 5.5): 3.10
ACD/BCF (pH 5.5): 134.38
ACD/KOC (pH 5.5): 1161.65
ACD/LogD (pH 7.4): 3.10
ACD/BCF (pH 7.4): 134.38
ACD/KOC (pH 7.4): 1161.65
Polar Surface Area: 97 Å2
Polarizability: 53.8±0.5 10-24cm3
Surface Tension: 57.6±3.0 dyne/cm
Molar Volume: 383.2±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) =  2.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.48  (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):  3.37
       log Kow used: 2.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.98597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (KowWin est)
  Log Kaw used:  -18.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5925
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7900  (months      )
   Biowin4 (Primary Survey Model) :   3.8512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2343
   Biowin6 (MITI Non-Linear Model):   0.0269
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8839
 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  ): 21.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+006 
       Octanol/air (Koa) model:  4.56E+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 = 185.2662 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.693 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    :  1.002E+006
      Log Koc:  6.001 

 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 = 1.470 (BCF = 29.53)
       log Kow used: 2.82 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.486E+017  hours   (6.192E+015 days)
    Half-Life from Model Lake : 1.621E+018  hours   (6.754E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               4.42  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.31  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       3.51e-005       1.39         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.195           1.3e+004     0          
     Persistence Time: 2.59e+003 hr

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