ChemSpider 2D Image | Ethyl 4-[1-(2,4-dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-piperazinecarboxylate | C19H25N3O6

Ethyl 4-[1-(2,4-dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-piperazinecarboxylate

  • Molecular FormulaC19H25N3O6
  • Average mass391.418 Da
  • Monoisotopic mass391.174347 Da
  • ChemSpider ID2263496

More details:

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

1-Piperazinecarboxylic acid, 4-[1-(2,4-dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-, ethyl ester [ACD/Index Name]
4-[1-(2,4-Diméthoxyphényl)-2,5-dioxo-3-pyrrolidinyl]-1-pipérazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-[1-(2,4-dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-piperazinecarboxylate [ACD/IUPAC Name]
Ethyl 4-[1-(2,4-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]piperazine-1-carboxylate
Ethyl-4-[1-(2,4-dimethoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]-1-piperazincarboxylat [German] [ACD/IUPAC Name]
857494-13-4 [RN]
AC1MGU1L
AGN-PC-0KNJ1R
AKOS002316362
AKOS016319116
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 616.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.4±3.0 kJ/mol
    Flash Point: 326.7±31.5 °C
    Index of Refraction: 1.573
    Molar Refractivity: 99.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.11
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.36
    ACD/KOC (pH 5.5): 82.71
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.37
    ACD/KOC (pH 7.4): 83.09
    Polar Surface Area: 89 Å2
    Polarizability: 39.4±0.5 10-24cm3
    Surface Tension: 53.6±3.0 dyne/cm
    Molar Volume: 301.3±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) =  -0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  572.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.5E-012  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  195.3
       log Kow used: -0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3666.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.09E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.956E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.07  (KowWin est)
  Log Kaw used:  -15.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6993
   Biowin2 (Non-Linear Model)     :   0.6756
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9164  (months      )
   Biowin4 (Primary Survey Model) :   3.3429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0038
   Biowin6 (MITI Non-Linear Model):   0.0095
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9424
 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):  5.08E-008 Pa (3.81E-010 mm Hg)
  Log Koa (Koawin est  ): 15.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  59.1 
       Octanol/air (Koa) model:  562 
   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 = 273.1954 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.189 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    :  293
      Log Koc:  2.467 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.578E-015  L/mol-sec
  Kb Half-Life at pH 8: 8.519E+012  years  
  Kb Half-Life at pH 7: 8.519E+013  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.07 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.274E+014  hours   (5.31E+012 days)
    Half-Life from Model Lake :  1.39E+015  hours   (5.792E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.06e-007       0.94         1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr

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