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

(3-Chlorophenyl)[4-(2-methylbenzyl)-1-piperazinyl]methanone

  • Molecular FormulaC19H21ClN2O
  • Average mass328.836 Da
  • Monoisotopic mass328.134247 Da
  • ChemSpider ID723818

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

(3-Chlorophenyl)[4-(2-methylbenzyl)-1-piperazinyl]methanone [ACD/IUPAC Name]
(3-Chlorophényl)[4-(2-méthylbenzyl)-1-pipérazinyl]méthanone [French] [ACD/IUPAC Name]
(3-Chloro-phenyl)-[4-(2-methyl-benzyl)-piperazin-1-yl]-methanone
(3-Chlorphenyl)[4-(2-methylbenzyl)-1-piperazinyl]methanon [German] [ACD/IUPAC Name]
Methanone, (3-chlorophenyl)[4-[(2-methylphenyl)methyl]-1-piperazinyl]- [ACD/Index Name]
(3-chlorophenyl)[4-(2-methylbenzyl)piperazin-1-yl]methanone
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]piperazin-1-yl]methanone
1-(3-chlorobenzoyl)-4-(2-methylbenzyl)piperazine
1-(3-CHLOROBENZOYL)-4-[(2-METHYLPHENYL)METHYL]PIPERAZINE
441314-58-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02500472 [DBID]
BIM-0048728.P001 [DBID]
CBMicro_048884 [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: 478.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.2±3.0 kJ/mol
    Flash Point: 242.9±28.7 °C
    Index of Refraction: 1.608
    Molar Refractivity: 94.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.14
    ACD/LogD (pH 5.5): 2.82
    ACD/BCF (pH 5.5): 51.14
    ACD/KOC (pH 5.5): 332.36
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 340.09
    ACD/KOC (pH 7.4): 2210.28
    Polar Surface Area: 24 Å2
    Polarizability: 37.3±0.5 10-24cm3
    Surface Tension: 49.5±3.0 dyne/cm
    Molar Volume: 272.1±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) =  3.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-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):  14.97
       log Kow used: 3.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.214 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.440E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.21  (KowWin est)
  Log Kaw used:  -11.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.287
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4681
   Biowin2 (Non-Linear Model)     :   0.0672
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8820  (months      )
   Biowin4 (Primary Survey Model) :   3.0569  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0878
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8315
 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  ): 14.287
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0393 
       Octanol/air (Koa) model:  47.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.586 
       Mackay model           :  0.759 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.3903 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.008 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    :  5.26E+004
      Log Koc:  4.721 

 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 = 1.774 (BCF = 59.41)
       log Kow used: 3.21 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.179E+009  hours   (2.158E+008 days)
    Half-Life from Model Lake :  5.65E+010  hours   (2.354E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               7.93  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.79  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       2.97e-006       2.02         1000       
   Water     9.89            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.412           1.3e+004     0          
     Persistence Time: 2.76e+003 hr

    Click to predict properties on the Chemicalize site


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