ChemSpider 2D Image | 2-(4-Chloro-2-methylphenoxy)-1-(4-methyl-1-piperazinyl)ethanone | C14H19ClN2O2

2-(4-Chloro-2-methylphenoxy)-1-(4-methyl-1-piperazinyl)ethanone

  • Molecular FormulaC14H19ClN2O2
  • Average mass282.766 Da
  • Monoisotopic mass282.113495 Da
  • ChemSpider ID676744

More details:

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

2-(4-Chlor-2-methylphenoxy)-1-(4-methyl-1-piperazinyl)ethanon [German] [ACD/IUPAC Name]
2-(4-Chloro-2-methylphenoxy)-1-(4-methyl-1-piperazinyl)ethanone [ACD/IUPAC Name]
2-(4-Chloro-2-méthylphénoxy)-1-(4-méthyl-1-pipérazinyl)éthanone [French] [ACD/IUPAC Name]
2-(4-Chloro-2-methyl-phenoxy)-1-(4-methyl-piperazin-1-yl)-ethanone
Ethanone, 2-(4-chloro-2-methylphenoxy)-1-(4-methyl-1-piperazinyl)- [ACD/Index Name]
1-[(4-chloro-2-methylphenoxy)acetyl]-4-methylpiperazine
101991-85-9 [RN]
2-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethan-1-one
2-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
2-(4-chloro-2-methylphenoxy)-1-(4-methylpiperazinyl)ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03193393 [DBID]
BIM-0033501.P001 [DBID]
CBMicro_033319 [DBID]
MLS000108954 [DBID]
SMR000104902 [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: 434.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 216.3±28.7 °C
    Index of Refraction: 1.551
    Molar Refractivity: 75.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.11
    ACD/LogD (pH 5.5): 0.93
    ACD/BCF (pH 5.5): 1.50
    ACD/KOC (pH 5.5): 20.72
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 21.46
    ACD/KOC (pH 7.4): 296.19
    Polar Surface Area: 33 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 43.8±3.0 dyne/cm
    Molar Volume: 236.4±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-006  (Modified Grain method)
    Subcooled liquid VP: 1.73E-005 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):  758
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9257.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.105E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -10.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6220
   Biowin2 (Non-Linear Model)     :   0.5675
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9257  (months      )
   Biowin4 (Primary Survey Model) :   3.2004  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3089
   Biowin6 (MITI Non-Linear Model):   0.0813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2226
 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):  0.00231 Pa (1.73E-005 mm Hg)
  Log Koa (Koawin est  ): 12.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0013 
       Octanol/air (Koa) model:  0.519 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0449 
       Mackay model           :  0.0942 
       Octanol/air (Koa) model:  0.976 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.1588 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0696 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2316
      Log Koc:  3.365 

 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 = 0.480 (BCF = 3.023)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.512E+009  hours   (1.046E+008 days)
    Half-Life from Model Lake :  2.74E+010  hours   (1.142E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       3.73e-006       2.05         1000       
   Water     34              1.44e+003    1000       
   Soil      66              2.88e+003    1000       
   Sediment  0.0887          1.3e+004     0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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