ChemSpider 2D Image | 2-(4-Chloro-3-methylphenoxy)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-1-propanone | C21H25ClN2O3

2-(4-Chloro-3-methylphenoxy)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-1-propanone

  • Molecular FormulaC21H25ClN2O3
  • Average mass388.888 Da
  • Monoisotopic mass388.155365 Da
  • ChemSpider ID3329605

More details:

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

1-Propanone, 2-(4-chloro-3-methylphenoxy)-1-[4-(2-methoxyphenyl)-1-piperazinyl]- [ACD/Index Name]
2-(4-Chlor-3-methylphenoxy)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-1-propanon [German] [ACD/IUPAC Name]
2-(4-Chloro-3-methylphenoxy)-1-[4-(2-methoxyphenyl)-1-piperazinyl]-1-propanone [ACD/IUPAC Name]
2-(4-Chloro-3-méthylphénoxy)-1-[4-(2-méthoxyphényl)-1-pipérazinyl]-1-propanone [French] [ACD/IUPAC Name]
1-[2-(4-chloro-3-methylphenoxy)propanoyl]-4-(2-methoxyphenyl)piperazine
2-(4-chloro-3-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
2-(4-chloro-3-methylphenoxy)-1-[4-(2-methoxyphenyl)piperazinyl]propan-1-one

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 572.9±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: 300.3±30.1 °C
Index of Refraction: 1.576
Molar Refractivity: 106.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 876.77
ACD/KOC (pH 5.5): 4445.95
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 877.83
ACD/KOC (pH 7.4): 4451.36
Polar Surface Area: 42 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 46.3±3.0 dyne/cm
Molar Volume: 321.5±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) =  4.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-010  (Modified Grain method)
    Subcooled liquid VP: 5.63E-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):  0.9978
       log Kow used: 4.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.22E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.421E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.16  (KowWin est)
  Log Kaw used:  -11.530  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7034
   Biowin2 (Non-Linear Model)     :   0.7336
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6331  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1216
   Biowin6 (MITI Non-Linear Model):   0.0148
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6977
 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):  7.51E-006 Pa (5.63E-008 mm Hg)
  Log Koa (Koawin est  ): 15.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  1.2E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 199.3217 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.644 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.952 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.443E+004
      Log Koc:  4.159 

 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 = 2.506 (BCF = 320.5)
       log Kow used: 4.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.22E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.599E+010  hours   (6.663E+008 days)
    Half-Life from Model Lake : 1.745E+011  hours   (7.269E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              37.86  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    37.48  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       2.68e-006       1.29         1000       
   Water     3.9             4.32e+003    1000       
   Soil      93.6            8.64e+003    1000       
   Sediment  2.54            3.89e+004    0          
     Persistence Time: 8.25e+003 hr

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