ChemSpider 2D Image | 3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-methoxyphenyl)-2,5-pyrrolidinedione | C22H26N2O5

3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-methoxyphenyl)-2,5-pyrrolidinedione

  • Molecular FormulaC22H26N2O5
  • Average mass398.452 Da
  • Monoisotopic mass398.184174 Da
  • ChemSpider ID2152385

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

2,5-Pyrrolidinedione, 3-[[2-(3,4-dimethoxyphenyl)ethyl]methylamino]-1-(4-methoxyphenyl)- [ACD/Index Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-methoxyphenyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-{[2-(3,4-Dimethoxyphenyl)ethyl](methyl)amino}-1-(4-methoxyphenyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(3,4-Diméthoxyphényl)éthyl](méthyl)amino}-1-(4-méthoxyphényl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
(3S)-3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-(4-methoxyphenyl)-2,5-pyrrolidinedione
3-[[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
3-{[2-(3,4-dimethoxyphenyl)ethyl]methylamino}-1-(4-methoxyphenyl)azolidine-2,5-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2078/0087362 [DBID]
BAS 01269203 [DBID]
EU-0011897 [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: 620.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.0±3.0 kJ/mol
    Flash Point: 329.2±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 108.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.79
    ACD/BCF (pH 5.5): 12.70
    ACD/KOC (pH 5.5): 201.30
    ACD/LogD (pH 7.4): 1.88
    ACD/BCF (pH 7.4): 15.87
    ACD/KOC (pH 7.4): 251.49
    Polar Surface Area: 68 Å2
    Polarizability: 43.2±0.5 10-24cm3
    Surface Tension: 54.3±5.0 dyne/cm
    Molar Volume: 318.8±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-013  (Modified Grain method)
    Subcooled liquid VP: 1.99E-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):  202.2
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.476 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -11.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.322
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8030
   Biowin2 (Non-Linear Model)     :   0.9205
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8146  (months      )
   Biowin4 (Primary Survey Model) :   3.1477  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1126
   Biowin6 (MITI Non-Linear Model):   0.0108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8674
 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):  2.65E-008 Pa (1.99E-010 mm Hg)
  Log Koa (Koawin est  ): 13.322
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  113 
       Octanol/air (Koa) model:  5.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.5797 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.735 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    :  9932
      Log Koc:  3.997 

 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 = 0.373 (BCF = 2.359)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.086E+010  hours   (1.703E+009 days)
    Half-Life from Model Lake : 4.458E+011  hours   (1.857E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00201         1.47         1000       
   Water     37.1            1.44e+003    1000       
   Soil      62.8            2.88e+003    1000       
   Sediment  0.09            1.3e+004     0          
     Persistence Time: 1.41e+003 hr

    Click to predict properties on the Chemicalize site


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