ChemSpider 2D Image | 3-[2-(4-Methoxy-phenyl)-ethylamino]-1-phenethyl-pyrrolidine-2,5-dione | C21H24N2O3

3-[2-(4-Methoxy-phenyl)-ethylamino]-1-phenethyl-pyrrolidine-2,5-dione

  • Molecular FormulaC21H24N2O3
  • Average mass352.427 Da
  • Monoisotopic mass352.178680 Da
  • ChemSpider ID2130418

More details:

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

2,5-Pyrrolidinedione, 3-[[2-(4-methoxyphenyl)ethyl]amino]-1-(2-phenylethyl)- [ACD/Index Name]
3-[2-(4-Methoxy-phenyl)-ethylamino]-1-phenethyl-pyrrolidine-2,5-dione
3-{[2-(4-Methoxyphenyl)ethyl]amino}-1-(2-phenylethyl)-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-{[2-(4-Methoxyphenyl)ethyl]amino}-1-(2-phenylethyl)-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-{[2-(4-Méthoxyphényl)éthyl]amino}-1-(2-phényléthyl)-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-{[2-(4-methoxyphenyl)ethyl]amino}-1-(2-phenylethyl)pyrrolidine-2,5-dione
3-([2-(4-METHOXYPHENYL)ETHYL]AMINO)-1-(2-PHENYLETHYL)PYRROLIDINE-2,5-DIONE
3-[2-(4-methoxyphenyl)ethylamino]-1-(2-phenylethyl)pyrrolidine-2,5-dione
3-{[2-(4-methoxyphenyl)ethyl]amino}-1-(2-phenylethyl)azolidine-2,5-dione
345951-08-8 [RN]

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

A1828/0077143 [DBID]
BAS 13119123 [DBID]
BIM-0025576.P001 [DBID]
CBMicro_025394 [DBID]
MLS000533084 [DBID]
SMR000140522 [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: 559.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.1±3.0 kJ/mol
    Flash Point: 291.9±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 100.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 1.70
    ACD/BCF (pH 5.5): 6.08
    ACD/KOC (pH 5.5): 59.24
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 75.08
    ACD/KOC (pH 7.4): 732.11
    Polar Surface Area: 59 Å2
    Polarizability: 39.9±0.5 10-24cm3
    Surface Tension: 53.1±5.0 dyne/cm
    Molar Volume: 292.6±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-012  (Modified Grain method)
    Subcooled liquid VP: 8.99E-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):  18.56
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.422 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 :   1.70E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.072E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -11.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1029
   Biowin2 (Non-Linear Model)     :   0.9868
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2590  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0139
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1990
 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):  1.2E-007 Pa (8.99E-010 mm Hg)
  Log Koa (Koawin est  ): 14.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  25 
       Octanol/air (Koa) model:  30.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.0883 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.787 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.268E+004
      Log Koc:  4.722 

 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 = 1.562 (BCF = 36.48)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.466E+009  hours   (2.694E+008 days)
    Half-Life from Model Lake : 7.053E+010  hours   (2.939E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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         1.57         1000       
   Water     13.3            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  0.265           8.1e+003     0          
     Persistence Time: 1.73e+003 hr

    Click to predict properties on the Chemicalize site


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