ChemSpider 2D Image | 2-(4-Chlorophenoxy)-1-[4-(4-methoxyphenyl)-1-piperazinyl]-2-methyl-1-propanone | C21H25ClN2O3

2-(4-Chlorophenoxy)-1-[4-(4-methoxyphenyl)-1-piperazinyl]-2-methyl-1-propanone

  • Molecular FormulaC21H25ClN2O3
  • Average mass388.888 Da
  • Monoisotopic mass388.155365 Da
  • ChemSpider ID2224174

More details:

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

1-Propanone, 2-(4-chlorophenoxy)-1-[4-(4-methoxyphenyl)-1-piperazinyl]-2-methyl- [ACD/Index Name]
2-(4-Chlorophenoxy)-1-[4-(4-methoxyphenyl)-1-piperazinyl]-2-methyl-1-propanone [ACD/IUPAC Name]
2-(4-Chlorophénoxy)-1-[4-(4-méthoxyphényl)-1-pipérazinyl]-2-méthyl-1-propanone [French] [ACD/IUPAC Name]
2-(4-Chlorphenoxy)-1-[4-(4-methoxyphenyl)-1-piperazinyl]-2-methyl-1-propanon [German] [ACD/IUPAC Name]
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-4-(4-methoxyphenyl)piperazine
2-(4-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-methylpropan-1-one
2-(4-Chloro-phenoxy)-1-[4-(4-methoxy-phenyl)-piperazin-1-yl]-2-methyl-propan-1-one
701217-39-2 [RN]

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

MLS000114606 [DBID]
SMR000091960 [DBID]
ZINC04151041 [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: 573.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.9±3.0 kJ/mol
    Flash Point: 300.5±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 106.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 470.91
    ACD/KOC (pH 5.5): 2833.04
    ACD/LogD (pH 7.4): 3.83
    ACD/BCF (pH 7.4): 480.97
    ACD/KOC (pH 7.4): 2893.52
    Polar Surface Area: 42 Å2
    Polarizability: 42.1±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 321.4±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.23E-010  (Modified Grain method)
    Subcooled liquid VP: 7.35E-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):  1.2
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.778 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.69E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.936E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -11.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.519
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4648
   Biowin2 (Non-Linear Model)     :   0.2163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4958  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0395  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2071
   Biowin6 (MITI Non-Linear Model):   0.0205
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6693
 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):  9.8E-006 Pa (7.35E-008 mm Hg)
  Log Koa (Koawin est  ): 15.519
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.306 
       Octanol/air (Koa) model:  811 
   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 = 180.7283 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.710 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    :  1.271E+004
      Log Koc:  4.104 

 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 = 2.434 (BCF = 271.4)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  8.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.329E+010  hours   (5.536E+008 days)
    Half-Life from Model Lake : 1.449E+011  hours   (6.039E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       2.51e-006       1.42         1000       
   Water     3.98            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.05            3.89e+004    0          
     Persistence Time: 8.17e+003 hr

    Click to predict properties on the Chemicalize site


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