ChemSpider 2D Image | 1-[4-(4-Chlorobenzyl)-1-piperazinyl]-3-phenyl-1-propanone | C20H23ClN2O

1-[4-(4-Chlorobenzyl)-1-piperazinyl]-3-phenyl-1-propanone

  • Molecular FormulaC20H23ClN2O
  • Average mass342.862 Da
  • Monoisotopic mass342.149902 Da
  • ChemSpider ID12327798

More details:

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

1-[4-(4-Chlorbenzyl)-1-piperazinyl]-3-phenyl-1-propanon [German] [ACD/IUPAC Name]
1-[4-(4-Chlorobenzyl)-1-piperazinyl]-3-phenyl-1-propanone [ACD/IUPAC Name]
1-[4-(4-Chlorobenzyl)-1-pipérazinyl]-3-phényl-1-propanone [French] [ACD/IUPAC Name]
1-Propanone, 1-[4-[(4-chlorophenyl)methyl]-1-piperazinyl]-3-phenyl- [ACD/Index Name]
1-(4-chlorobenzyl)-4-(3-phenylpropanoyl)piperazine
1-[4-(4-chlorobenzyl)piperazin-1-yl]-3-phenylpropan-1-one
1-[4-(4-Chloro-benzyl)-piperazin-1-yl]-3-phenyl-propan-1-one
1-{4-[(4-CHLOROPHENYL)METHYL]PIPERAZIN-1-YL}-3-PHENYLPROPAN-1-ONE
1-{4-[(4-chlorophenyl)methyl]piperazinyl}-3-phenylpropan-1-one
MFCD09872935

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

Density: 1.2±0.1 g/cm3
Boiling Point: 500.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.9±3.0 kJ/mol
Flash Point: 256.7±30.1 °C
Index of Refraction: 1.598
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 387.54
ACD/KOC (pH 5.5): 2060.83
ACD/LogD (pH 7.4): 4.07
ACD/BCF (pH 7.4): 734.15
ACD/KOC (pH 7.4): 3904.05
Polar Surface Area: 24 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 287.3±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-009  (Modified Grain method)
    Subcooled liquid VP: 2.95E-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):  5.213
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.441 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.604E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -11.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5895
   Biowin2 (Non-Linear Model)     :   0.2629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8730  (months      )
   Biowin4 (Primary Survey Model) :   3.0415  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1690
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4328
 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):  3.93E-005 Pa (2.95E-007 mm Hg)
  Log Koa (Koawin est  ): 15.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0763 
       Octanol/air (Koa) model:  268 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.734 
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.4949 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.796 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.595E+005
      Log Koc:  5.414 

 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 = 2.111 (BCF = 129.2)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.084E+010  hours   (4.517E+008 days)
    Half-Life from Model Lake : 1.183E+011  hours   (4.928E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       2.31e-006       1.95         1000       
   Water     8.95            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.13            1.3e+004     0          
     Persistence Time: 2.86e+003 hr

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