ChemSpider 2D Image | 3-(4-Chlorophenyl)-1-[4-(4-methylphenyl)-1-piperazinyl]-3-phenyl-1-propanone | C26H27ClN2O

3-(4-Chlorophenyl)-1-[4-(4-methylphenyl)-1-piperazinyl]-3-phenyl-1-propanone

  • Molecular FormulaC26H27ClN2O
  • Average mass418.958 Da
  • Monoisotopic mass418.181183 Da
  • ChemSpider ID29805

More details:

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

1-Propanone, 3-(4-chlorophenyl)-1-[4-(4-methylphenyl)-1-piperazinyl]-3-phenyl- [ACD/Index Name]
3-(4-Chlorophenyl)-1-[4-(4-methylphenyl)-1-piperazinyl]-3-phenyl-1-propanone [ACD/IUPAC Name]
3-(4-Chlorophényl)-1-[4-(4-méthylphényl)-1-pipérazinyl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
3-(4-Chlorophenyl)-1-[4-(4-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
3-(4-Chlorphenyl)-1-[4-(4-methylphenyl)-1-piperazinyl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-(3-(p-Chlorophenyl)-3-phenylpropionyl)-4-(p-tolyl)piperazine
1-PROPANONE,3-(4-CHLOROPHENYL)-1-[4-(4-METHYLPHENYL)-1-PIPERAZINYL]-3-PHENYL-
23904-72-5 [RN]
Ketone, β-(p-chlorophenyl)phenethyl 4-(p-tolyl)piperazinyl
Piperazine, 1-(3-(p-chlorophenyl)-3-phenylpropionyl)-4-(p-tolyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 618.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 327.9±31.5 °C
Index of Refraction: 1.610
Molar Refractivity: 122.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 5.29
ACD/BCF (pH 5.5): 6137.72
ACD/KOC (pH 5.5): 17831.24
ACD/LogD (pH 7.4): 5.30
ACD/BCF (pH 7.4): 6230.03
ACD/KOC (pH 7.4): 18099.38
Polar Surface Area: 24 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 48.7±3.0 dyne/cm
Molar Volume: 353.3±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) =  5.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-011  (Modified Grain method)
    Subcooled liquid VP: 3.31E-009 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):  0.02919
       log Kow used: 5.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.040182 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.985E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.74  (KowWin est)
  Log Kaw used:  -10.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.713
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6080
   Biowin2 (Non-Linear Model)     :   0.1773
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6300  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8632  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2195
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1385
 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):  4.41E-007 Pa (3.31E-009 mm Hg)
  Log Koa (Koawin est  ): 16.713
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.8 
       Octanol/air (Koa) model:  1.27E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 240.2838 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.534 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.995E+006
      Log Koc:  6.300 

 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 = 3.721 (BCF = 5255)
       log Kow used: 5.74 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.609E+009  hours   (1.921E+008 days)
    Half-Life from Model Lake : 5.028E+010  hours   (2.095E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.65  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.89  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       0.000117        1.07         1000       
   Water     1.56            4.32e+003    1000       
   Soil      65.1            8.64e+003    1000       
   Sediment  33.3            3.89e+004    0          
     Persistence Time: 1.19e+004 hr

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