ChemSpider 2D Image | Ethyl [1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetate | C22H26N2O3

Ethyl [1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetate

  • Molecular FormulaC22H26N2O3
  • Average mass366.453 Da
  • Monoisotopic mass366.194336 Da
  • ChemSpider ID2268777

More details:

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

[1-(2,2-Diphényléthyl)-3-oxo-2-pipérazinyl]acétate d'éthyle [French] [ACD/IUPAC Name]
2-Piperazineacetic acid, 1-(2,2-diphenylethyl)-3-oxo-, ethyl ester [ACD/Index Name]
Ethyl [1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetate [ACD/IUPAC Name]
Ethyl-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetat [German] [ACD/IUPAC Name]
[1-(2,2-Diphenyl-ethyl)-3-oxo-piperazin-2-yl]-acetic acid ethyl ester
1009695-73-1 [RN]
ethyl [1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetate
ethyl 2-(1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl)acetate
ethyl 2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]acetate
ethyl 2-[1-(2,2-diphenylethyl)-3-oxopiperazin-2-yl]acetate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 531.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 275.3±30.1 °C
    Index of Refraction: 1.551
    Molar Refractivity: 104.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.44
    ACD/BCF (pH 5.5): 29.52
    ACD/KOC (pH 5.5): 259.90
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 120.97
    ACD/KOC (pH 7.4): 1065.12
    Polar Surface Area: 59 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 41.9±3.0 dyne/cm
    Molar Volume: 326.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.56E-011  (Modified Grain method)
    Subcooled liquid VP: 5.09E-009 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):  31.79
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  143.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.89E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.400E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -12.799  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.359
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0630
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1897  (months      )
   Biowin4 (Primary Survey Model) :   3.4067  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2804
   Biowin6 (MITI Non-Linear Model):   0.0797
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4363
 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):  6.79E-007 Pa (5.09E-009 mm Hg)
  Log Koa (Koawin est  ): 15.359
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.42 
       Octanol/air (Koa) model:  561 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.6509 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.998 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041E+005
      Log Koc:  5.018 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.685E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.303  years  
  Kb Half-Life at pH 7:      13.034  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.274 (BCF = 18.81)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  3.89E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.881E+011  hours   (1.201E+010 days)
    Half-Life from Model Lake : 3.143E+012  hours   (1.31E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       5.73e-006       2            1000       
   Water     14              1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  0.135           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

    Click to predict properties on the Chemicalize site


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