ChemSpider 2D Image | [4-(3-Chlorophenyl)-1-piperazinyl](3,4-dimethylphenyl)methanone | C19H21ClN2O

[4-(3-Chlorophenyl)-1-piperazinyl](3,4-dimethylphenyl)methanone

  • Molecular FormulaC19H21ClN2O
  • Average mass328.836 Da
  • Monoisotopic mass328.134247 Da
  • ChemSpider ID689930

More details:

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

[4-(3-Chlorophenyl)-1-piperazinyl](3,4-dimethylphenyl)methanone [ACD/IUPAC Name]
[4-(3-Chlorophényl)-1-pipérazinyl](3,4-diméthylphényl)méthanone [French] [ACD/IUPAC Name]
[4-(3-Chloro-phenyl)-piperazin-1-yl]-(3,4-dimethyl-phenyl)-methanone
[4-(3-Chlorphenyl)-1-piperazinyl](3,4-dimethylphenyl)methanon [German] [ACD/IUPAC Name]
Methanone, [4-(3-chlorophenyl)-1-piperazinyl](3,4-dimethylphenyl)- [ACD/Index Name]
(4-(3-chlorophenyl)piperazin-1-yl)(3,4-dimethylphenyl)methanone
[4-(3-chlorophenyl)piperazin-1-yl](3,4-dimethylphenyl)methanone
[4-(3-chlorophenyl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
1-(3-chlorophenyl)-4-(3,4-dimethylbenzoyl)piperazine
3,4-dimethylphenyl 4-(3-chlorophenyl)piperazinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/12886871 [DBID]
BAS 00784289 [DBID]
BIM-0026989.P001 [DBID]
CBMicro_027048 [DBID]
MLS000107635 [DBID]
SMR000103601 [DBID]
ZINC00288381 [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: 517.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 266.5±30.1 °C
    Index of Refraction: 1.603
    Molar Refractivity: 94.2±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.51
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1073.43
    ACD/KOC (pH 5.5): 5140.18
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1073.84
    ACD/KOC (pH 7.4): 5142.16
    Polar Surface Area: 24 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 274.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 5.73E-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):  2.216
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.206E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -9.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.752
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5228
   Biowin2 (Non-Linear Model)     :   0.1137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8072  (months      )
   Biowin4 (Primary Survey Model) :   2.9883  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0012
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1005
 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):  7.64E-005 Pa (5.73E-007 mm Hg)
  Log Koa (Koawin est  ): 13.752
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  13.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.8442 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.049E+004
      Log Koc:  4.021 

 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 = 2.522 (BCF = 332.6)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.618E+008  hours   (6.744E+006 days)
    Half-Life from Model Lake : 1.766E+009  hours   (7.357E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       8.86e-005       1.66         1000       
   Water     8.26            1.44e+003    1000       
   Soil      87.9            2.88e+003    1000       
   Sediment  3.83            1.3e+004     0          
     Persistence Time: 2.97e+003 hr

    Click to predict properties on the Chemicalize site


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