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ChemSpider 2D Image | [2-(3-Chlorophenyl)-3-methyl-4-quinolinyl](4-methyl-1-piperazinyl)methanone | C22H22ClN3O

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

  • Molecular FormulaC22H22ClN3O
  • Average mass379.883 Da
  • Monoisotopic mass379.145142 Da
  • ChemSpider ID1031464

More details:

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

[2-(3-Chlorophényl)-3-méthyl-4-quinoléinyl](4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
[2-(3-Chlorophenyl)-3-methyl-4-quinolinyl](4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
[2-(3-Chlorphenyl)-3-methyl-4-chinolinyl](4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
Methanone, [2-(3-chlorophenyl)-3-methyl-4-quinolinyl](4-methyl-1-piperazinyl)- [ACD/Index Name]
[2-(3-chlorophenyl)-3-methylquinolin-4-yl](4-methylpiperazin-1-yl)methanone
[2-(3-Chloro-phenyl)-3-methyl-quinolin-4-yl]-(4-methyl-piperazin-1-yl)-methanone
[2-(3-CHLOROPHENYL)-3-METHYLQUINOLIN-4-YL]-(4-METHYLPIPERAZIN-1-YL)METHANONE
2-(3-chlorophenyl)-3-methyl(4-quinolyl) 4-methylpiperazinyl ketone
2-(3-CHLOROPHENYL)-3-METHYL-4-(4-METHYLPIPERAZINE-1-CARBONYL)QUINOLINE
MFCD02244434

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 565.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.0±30.1 °C
    Index of Refraction: 1.638
    Molar Refractivity: 110.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.29
    ACD/LogD (pH 5.5): 2.38
    ACD/BCF (pH 5.5): 21.00
    ACD/KOC (pH 5.5): 154.42
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 210.24
    ACD/KOC (pH 7.4): 1545.92
    Polar Surface Area: 36 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 306.4±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.87E-011  (Modified Grain method)
    Subcooled liquid VP: 3.01E-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):  4.904
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  92.929 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.906E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -14.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4438
   Biowin2 (Non-Linear Model)     :   0.0337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7692  (months      )
   Biowin4 (Primary Survey Model) :   2.9832  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1835
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9038
 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):  4.01E-007 Pa (3.01E-009 mm Hg)
  Log Koa (Koawin est  ): 18.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48 
       Octanol/air (Koa) model:  6.34E+005 
   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 = 127.1185 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.010 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    :  5.456E+005
      Log Koc:  5.737 

 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 = 1.932 (BCF = 85.57)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.583E+013  hours   (1.91E+012 days)
    Half-Life from Model Lake :     5E+014  hours   (2.083E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       5.44e-008       2.02         1000       
   Water     9.36            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.658           1.3e+004     0          
     Persistence Time: 2.81e+003 hr

    Click to predict properties on the Chemicalize site


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