ChemSpider 2D Image | N-Allyl-1-(4-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidinecarboxamide | C23H25N3O5

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

  • Molecular FormulaC23H25N3O5
  • Average mass423.462 Da
  • Monoisotopic mass423.179413 Da
  • ChemSpider ID2216144

More details:

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

3-Pyrrolidinecarboxamide, 1-[4-[2-[(3-methoxyphenyl)amino]-2-oxoethoxy]phenyl]-5-oxo-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-1-(4-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidincarboxamid [German] [ACD/IUPAC Name]
N-Allyl-1-(4-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-3-pyrrolidinecarboxamide [ACD/IUPAC Name]
N-Allyl-1-(4-{2-[(3-méthoxyphényl)amino]-2-oxoéthoxy}phényl)-5-oxo-3-pyrrolidinecarboxamide [French] [ACD/IUPAC Name]
N-Allyl-1-(4-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)-5-oxopyrrolidine-3-carboxamide
1-(4-{[(3-METHOXYPHENYL)CARBAMOYL]METHOXY}PHENYL)-5-OXO-N-(PROP-2-EN-1-YL)PYRROLIDINE-3-CARBOXAMIDE
1-(4-{2-[(3-methoxyphenyl)amino]-2-oxoethoxy}phenyl)-5-oxo-N-(prop-2-en-1-yl)pyrrolidine-3-carboxamide
1-[4-[2-(3-methoxyanilino)-2-oxoethoxy]phenyl]-5-oxo-N-prop-2-enylpyrrolidine-3-carboxamide
1-{4-[(3-Methoxy-phenylcarbamoyl)-methoxy]-phenyl}-5-oxo-pyrrolidine-3-carboxylic acid allylamide
462085-48-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000048285 [DBID]
SMR000073634 [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: 801.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 116.5±3.0 kJ/mol
    Flash Point: 438.4±34.3 °C
    Index of Refraction: 1.608
    Molar Refractivity: 115.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 1.94
    ACD/BCF (pH 5.5): 17.51
    ACD/KOC (pH 5.5): 270.15
    ACD/LogD (pH 7.4): 1.94
    ACD/BCF (pH 7.4): 17.51
    ACD/KOC (pH 7.4): 270.15
    Polar Surface Area: 97 Å2
    Polarizability: 45.8±0.5 10-24cm3
    Surface Tension: 55.3±3.0 dyne/cm
    Molar Volume: 334.1±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) =  1.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-016  (Modified Grain method)
    Subcooled liquid VP: 3.16E-013 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):  122.6
       log Kow used: 1.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  70.06 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.182E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.47  (KowWin est)
  Log Kaw used:  -17.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4402
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9845  (months      )
   Biowin4 (Primary Survey Model) :   4.0073  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4581
   Biowin6 (MITI Non-Linear Model):   0.1064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7237
 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):  4.21E-011 Pa (3.16E-013 mm Hg)
  Log Koa (Koawin est  ): 18.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E+004 
       Octanol/air (Koa) model:  1.66E+006 
   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 = 204.6916 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.627 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  4.595E+004
      Log Koc:  4.662 

 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 = 0.428 (BCF = 2.681)
       log Kow used: 1.47 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.126E+016  hours   (4.692E+014 days)
    Half-Life from Model Lake : 1.228E+017  hours   (5.118E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       6.36e-006       1.19         1000       
   Water     35.3            1.44e+003    1000       
   Soil      64.6            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr

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