ChemSpider 2D Image | [4-(3-Chlorophenyl)-1-piperazinyl][2-(3,4-dimethoxyphenyl)-4-quinolinyl]methanone | C28H26ClN3O3

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

  • Molecular FormulaC28H26ClN3O3
  • Average mass487.977 Da
  • Monoisotopic mass487.166260 Da
  • ChemSpider ID865241

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

[4-(3-Chlorophényl)-1-pipérazinyl][2-(3,4-diméthoxyphényl)-4-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
[4-(3-Chlorophenyl)-1-piperazinyl][2-(3,4-dimethoxyphenyl)-4-quinolinyl]methanone [ACD/IUPAC Name]
[4-(3-Chlorphenyl)-1-piperazinyl][2-(3,4-dimethoxyphenyl)-4-chinolinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [4-(3-chlorophenyl)-1-piperazinyl][2-(3,4-dimethoxyphenyl)-4-quinolinyl]- [ACD/Index Name]
[4-(3-chlorophenyl)piperazin-1-yl][2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
[4-(3-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)quinolin-4-yl]methanone
[4-(3-Chloro-phenyl)-piperazin-1-yl]-[2-(3,4-dimethoxy-phenyl)-quinolin-4-yl]-methanone
2-(3,4-dimethoxyphenyl)(4-quinolyl) 4-(3-chlorophenyl)piperazinyl ketone
4-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-2-(3,4-dimethoxyphenyl)quinoline
544662-95-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41925644 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 693.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 101.6±3.0 kJ/mol
    Flash Point: 373.1±31.5 °C
    Index of Refraction: 1.644
    Molar Refractivity: 138.4±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.99
    ACD/LogD (pH 5.5): 4.58
    ACD/BCF (pH 5.5): 1779.58
    ACD/KOC (pH 5.5): 7325.24
    ACD/LogD (pH 7.4): 4.59
    ACD/BCF (pH 7.4): 1827.96
    ACD/KOC (pH 7.4): 7524.38
    Polar Surface Area: 55 Å2
    Polarizability: 54.9±0.5 10-24cm3
    Surface Tension: 53.3±3.0 dyne/cm
    Molar Volume: 382.4±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  645.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.79E-015  (Modified Grain method)
    Subcooled liquid VP: 4.57E-012 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):  0.09166
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22911 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.756E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.65  (KowWin est)
  Log Kaw used:  -17.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.771
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6015
   Biowin2 (Non-Linear Model)     :   0.2746
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4889  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1229
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6372
 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):  6.09E-010 Pa (4.57E-012 mm Hg)
  Log Koa (Koawin est  ): 21.771
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.92E+003 
       Octanol/air (Koa) model:  1.45E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 190.8683 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.672 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.674E+005
      Log Koc:  5.938 

 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 = 2.879 (BCF = 757.2)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.85E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.991E+015  hours   (2.913E+014 days)
    Half-Life from Model Lake : 7.627E+016  hours   (3.178E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       1.12e-007       1.34         1000       
   Water     3.41            4.32e+003    1000       
   Soil      89.2            8.64e+003    1000       
   Sediment  7.42            3.89e+004    0          
     Persistence Time: 8.78e+003 hr

    Click to predict properties on the Chemicalize site


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