ChemSpider 2D Image | 2-(4-Chlorophenoxy)-1-[4-(3-methylbenzyl)-1-piperazinyl]ethanone | C20H23ClN2O2

2-(4-Chlorophenoxy)-1-[4-(3-methylbenzyl)-1-piperazinyl]ethanone

  • Molecular FormulaC20H23ClN2O2
  • Average mass358.862 Da
  • Monoisotopic mass358.144806 Da
  • ChemSpider ID2893234

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

2-(4-Chlorophenoxy)-1-[4-(3-methylbenzyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-1-[4-(3-méthylbenzyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
2-(4-CHLOROPHENOXY)-1-{4-[(3-METHYLPHENYL)METHYL]PIPERAZIN-1-YL}ETHAN-1-ONE
2-(4-CHLOROPHENOXY)-1-{4-[(3-METHYLPHENYL)METHYL]PIPERAZIN-1-YL}ETHANONE
2-(4-Chlorphenoxy)-1-[4-(3-methylbenzyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
Ethanone, 2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
1-[(4-chlorophenoxy)acetyl]-4-(3-methylbenzyl)piperazine
2-(4-chlorophenoxy)-1-[4-(3-methylbenzyl)piperazin-1-yl]ethanone
2-(4-Chloro-phenoxy)-1-[4-(3-methyl-benzyl)-piperazin-1-yl]-ethanone
2-(4-chlorophenoxy)-1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0048541.P001 [DBID]
CBMicro_048595 [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: 519.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.2±3.0 kJ/mol
    Flash Point: 267.9±30.1 °C
    Index of Refraction: 1.593
    Molar Refractivity: 99.9±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 179.15
    ACD/KOC (pH 5.5): 1076.01
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 473.73
    ACD/KOC (pH 7.4): 2845.30
    Polar Surface Area: 33 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 49.6±3.0 dyne/cm
    Molar Volume: 294.8±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-009  (Modified Grain method)
    Subcooled liquid VP: 1.47E-007 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):  9.348
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.17E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.091E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -11.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5857
   Biowin2 (Non-Linear Model)     :   0.3081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7575  (months      )
   Biowin4 (Primary Survey Model) :   3.0907  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0675
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6275
 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):  1.96E-005 Pa (1.47E-007 mm Hg)
  Log Koa (Koawin est  ): 15.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  329 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.847 
       Mackay model           :  0.924 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8107 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.56E+004
      Log Koc:  4.980 

 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 = 1.795 (BCF = 62.43)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.499E+010  hours   (1.458E+009 days)
    Half-Life from Model Lake : 3.817E+011  hours   (1.59E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.33  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.19  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       1.39e-006       1.79         1000       
   Water     9.8             1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.439           1.3e+004     0          
     Persistence Time: 2.77e+003 hr

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