ChemSpider 2D Image | [4-(4-Chlorophenyl)-1-piperazinyl][2-(4-methoxyphenyl)-4-quinolinyl]methanone | C27H24ClN3O2

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

  • Molecular FormulaC27H24ClN3O2
  • Average mass457.951 Da
  • Monoisotopic mass457.155701 Da
  • ChemSpider ID1027785

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

[4-(4-Chlorophényl)-1-pipérazinyl][2-(4-méthoxyphényl)-4-quinoléinyl]méthanone [French] [ACD/IUPAC Name]
[4-(4-Chlorophenyl)-1-piperazinyl][2-(4-methoxyphenyl)-4-quinolinyl]methanone [ACD/IUPAC Name]
[4-(4-Chlorphenyl)-1-piperazinyl][2-(4-methoxyphenyl)-4-chinolinyl]methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-chlorophenyl)-1-piperazinyl][2-(4-methoxyphenyl)-4-quinolinyl]- [ACD/Index Name]
[4-(4-chlorophenyl)piperazin-1-yl][2-(4-methoxyphenyl)quinolin-4-yl]methanone
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(4-methoxyphenyl)quinolin-4-yl]methanone
[4-(4-Chloro-phenyl)-piperazin-1-yl]-[2-(4-methoxy-phenyl)-quinolin-4-yl]-methanone
352682-23-6 [RN]
4-(4-chlorophenyl)piperazinyl 2-(4-methoxyphenyl)(4-quinolyl) ketone
4-[4-(4-CHLOROPHENYL)PIPERAZINE-1-CARBONYL]-2-(4-METHOXYPHENYL)QUINOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/12116030 [DBID]
ZINC00996281 [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: 687.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 100.7±3.0 kJ/mol
    Flash Point: 369.3±31.5 °C
    Index of Refraction: 1.657
    Molar Refractivity: 131.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.09
    ACD/LogD (pH 5.5): 4.75
    ACD/BCF (pH 5.5): 2373.09
    ACD/KOC (pH 5.5): 9006.94
    ACD/LogD (pH 7.4): 4.76
    ACD/BCF (pH 7.4): 2432.05
    ACD/KOC (pH 7.4): 9230.72
    Polar Surface Area: 46 Å2
    Polarizability: 52.2±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 358.4±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  622.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.92E-014  (Modified Grain method)
    Subcooled liquid VP: 1.92E-011 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):  0.06039
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.45694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.911E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -15.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.974
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4839
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6134  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0162  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2209
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8311
 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):  2.56E-009 Pa (1.92E-011 mm Hg)
  Log Koa (Koawin est  ): 20.974
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+003 
       Octanol/air (Koa) model:  2.31E+008 
   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 = 112.7806 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.138 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    :  1.194E+006
      Log Koc:  6.077 

 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 = 3.215 (BCF = 1640)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.016E+014  hours   (1.673E+013 days)
    Half-Life from Model Lake : 4.381E+015  hours   (1.825E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       3.83e-007       2.28         1000       
   Water     2.76            4.32e+003    1000       
   Soil      81.2            8.64e+003    1000       
   Sediment  16              3.89e+004    0          
     Persistence Time: 9.68e+003 hr

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