ChemSpider 2D Image | [2-(3-Methylphenyl)-4-quinolinyl](4-methyl-1-piperazinyl)methanone | C22H23N3O

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

  • Molecular FormulaC22H23N3O
  • Average mass345.438 Da
  • Monoisotopic mass345.184113 Da
  • ChemSpider ID758548

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

[2-(3-Methylphenyl)-4-chinolinyl](4-methyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[2-(3-Méthylphényl)-4-quinoléinyl](4-méthyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
[2-(3-Methylphenyl)-4-quinolinyl](4-methyl-1-piperazinyl)methanone [ACD/IUPAC Name]
Methanone, [2-(3-methylphenyl)-4-quinolinyl](4-methyl-1-piperazinyl)- [ACD/Index Name]
(4-Methyl-piperazin-1-yl)-(2-m-tolyl-quinolin-4-yl)-methanone
[2-(3-methylphenyl)quinolin-4-yl](4-methylpiperazin-1-yl)methanone
[2-(3-methylphenyl)quinolin-4-yl]-(4-methylpiperazin-1-yl)methanone
2-(3-methylphenyl)(4-quinolyl) 4-methylpiperazinyl ketone
2-(3-METHYLPHENYL)-4-(4-METHYLPIPERAZINE-1-CARBONYL)QUINOLINE
2-(3-methylphenyl)-4-[(4-methyl-1-piperazinyl)carbonyl]quinoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11987114 [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: 544.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.1±30.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 105.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.72
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 9.27
    ACD/KOC (pH 5.5): 85.53
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 94.49
    ACD/KOC (pH 7.4): 871.44
    Polar Surface Area: 36 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 50.0±3.0 dyne/cm
    Molar Volume: 294.5±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.15E-011  (Modified Grain method)
    Subcooled liquid VP: 9.03E-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):  28.21
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.152E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -14.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6426
   Biowin2 (Non-Linear Model)     :   0.2992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0519  (months      )
   Biowin4 (Primary Survey Model) :   3.1982  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0790
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5969
 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):  1.2E-006 Pa (9.03E-009 mm Hg)
  Log Koa (Koawin est  ): 17.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.49 
       Octanol/air (Koa) model:  1.05E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 130.0427 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.987 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.233E+005
      Log Koc:  5.510 

 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 = 1.436 (BCF = 27.29)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.248E+013  hours   (1.353E+012 days)
    Half-Life from Model Lake : 3.544E+014  hours   (1.477E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       2.58e-008       1.97         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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