ChemSpider 2D Image | 1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione | C25H31N3O5

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione

  • Molecular FormulaC25H31N3O5
  • Average mass453.531 Da
  • Monoisotopic mass453.226379 Da
  • ChemSpider ID2548777

More details:

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

1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-[2-(3,4-Dimethoxyphenyl)ethyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-[2-(3,4-Diméthoxyphényl)éthyl]-3-[4-(4-méthoxyphényl)-1-pipérazinyl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
2,5-Pyrrolidinedione, 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(4-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
361995-86-0 [RN]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 650.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.9±3.0 kJ/mol
    Flash Point: 347.3±31.5 °C
    Index of Refraction: 1.587
    Molar Refractivity: 124.2±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.63
    ACD/LogD (pH 5.5): 1.01
    ACD/BCF (pH 5.5): 1.46
    ACD/KOC (pH 5.5): 16.28
    ACD/LogD (pH 7.4): 2.40
    ACD/BCF (pH 7.4): 35.86
    ACD/KOC (pH 7.4): 400.91
    Polar Surface Area: 72 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 369.5±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  642.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  279.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.73E-015  (Modified Grain method)
    Subcooled liquid VP: 5.61E-012 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):  9.693
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  88.445 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 :   8.31E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.375E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -15.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.999
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5715
   Biowin2 (Non-Linear Model)     :   0.3646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4381  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0576
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3427
 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):  7.48E-010 Pa (5.61E-012 mm Hg)
  Log Koa (Koawin est  ): 17.999
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.01E+003 
       Octanol/air (Koa) model:  2.45E+005 
   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 = 340.5990 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.610 Min
   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    :  5.217E+004
      Log Koc:  4.717 

 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 = 1.251 (BCF = 17.84)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.31E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.5E+014  hours   (6.252E+012 days)
    Half-Life from Model Lake : 1.637E+015  hours   (6.82E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       7.41e-006       0.754        1000       
   Water     11.8            4.32e+003    1000       
   Soil      88.1            8.64e+003    1000       
   Sediment  0.113           3.89e+004    0          
     Persistence Time: 4.82e+003 hr

    Click to predict properties on the Chemicalize site


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