ChemSpider 2D Image | 2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxo-1-phenylethyl acetate | C21H24N2O4

2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxo-1-phenylethyl acetate

  • Molecular FormulaC21H24N2O4
  • Average mass368.426 Da
  • Monoisotopic mass368.173615 Da
  • ChemSpider ID2205149

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

2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxo-1-phenylethyl acetate [ACD/IUPAC Name]
2-[4-(4-Methoxyphenyl)-1-piperazinyl]-2-oxo-1-phenylethyl-acetat [German] [ACD/IUPAC Name]
2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl acetate
Acétate de 2-[4-(4-méthoxyphényl)-1-pipérazinyl]-2-oxo-1-phényléthyle [French] [ACD/IUPAC Name]
Acetic acid 2-[4-(4-methoxy-phenyl)-piperazin-1-yl]-2-oxo-1-phenyl-ethyl ester
Ethanone, 2-(acetyloxy)-1-[4-(4-methoxyphenyl)-1-piperazinyl]-2-phenyl- [ACD/Index Name]
[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-1-phenylethyl] acetate
1-piperazineethanol, 4-(4-methoxyphenyl)-β-oxo-α-phenyl-, acetate (ester)
2-(4-(4-methoxyphenyl)piperazin-1-yl)-2-oxo-1-phenylethyl acetate
2-[4-(4-methoxyphenyl)piperazinyl]-2-oxo-1-phenylethyl acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 05289087 [DBID]
EU-0016941 [DBID]
MLS000088547 [DBID]
SMR000071828 [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: 562.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.0±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 101.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 2.89
    ACD/BCF (pH 5.5): 92.48
    ACD/KOC (pH 5.5): 886.56
    ACD/LogD (pH 7.4): 2.89
    ACD/BCF (pH 7.4): 93.39
    ACD/KOC (pH 7.4): 895.21
    Polar Surface Area: 59 Å2
    Polarizability: 40.2±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 306.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-010  (Modified Grain method)
    Subcooled liquid VP: 7.34E-008 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):  13.45
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -12.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.909
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0112
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1801  (months      )
   Biowin4 (Primary Survey Model) :   3.5446  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3407
   Biowin6 (MITI Non-Linear Model):   0.1227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7036
 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):  9.79E-006 Pa (7.34E-008 mm Hg)
  Log Koa (Koawin est  ): 15.909
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.307 
       Octanol/air (Koa) model:  1.99E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 180.3851 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.712 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3476
      Log Koc:  3.541 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.163E-002  L/mol-sec
  Kb Half-Life at pH 8:     130.161  days   
  Kb Half-Life at pH 7:       3.564  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.600 (BCF = 39.85)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.81E+011  hours   (1.587E+010 days)
    Half-Life from Model Lake : 4.156E+012  hours   (1.732E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       2.61e-007       1.42         1000       
   Water     10.8            1.44e+003    1000       
   Soil      89              2.88e+003    1000       
   Sediment  0.263           1.3e+004     0          
     Persistence Time: 2.68e+003 hr

    Click to predict properties on the Chemicalize site


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