ChemSpider 2D Image | [2-(2,5-Dimethylphenyl)-8-methyl-4-quinolinyl](4-propyl-1-piperazinyl)methanone | C26H31N3O

[2-(2,5-Dimethylphenyl)-8-methyl-4-quinolinyl](4-propyl-1-piperazinyl)methanone

  • Molecular FormulaC26H31N3O
  • Average mass401.544 Da
  • Monoisotopic mass401.246704 Da
  • ChemSpider ID12599515

More details:

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

[2-(2,5-Dimethylphenyl)-8-methyl-4-chinolinyl](4-propyl-1-piperazinyl)methanon [German] [ACD/IUPAC Name]
[2-(2,5-Diméthylphényl)-8-méthyl-4-quinoléinyl](4-propyl-1-pipérazinyl)méthanone [French] [ACD/IUPAC Name]
[2-(2,5-Dimethylphenyl)-8-methyl-4-quinolinyl](4-propyl-1-piperazinyl)methanone [ACD/IUPAC Name]
Methanone, [2-(2,5-dimethylphenyl)-8-methyl-4-quinolinyl](4-propyl-1-piperazinyl)- [ACD/Index Name]
[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl](4-propylpiperazin-1-yl)methanone
[2-(2,5-dimethylphenyl)-8-methylquinolin-4-yl]-(4-propylpiperazin-1-yl)methanone
[2-(2,5-Dimethyl-phenyl)-8-methyl-quinolin-4-yl]-(4-propyl-piperazin-1-yl)-methanone
2-(2,5-dimethylphenyl)-8-methyl(4-quinolyl) 4-propylpiperazinyl ketone
2-(2,5-dimethylphenyl)-8-methyl-4-[(4-propyl-1-piperazinyl)carbonyl]quinoline
669709-62-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 571.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.6±3.0 kJ/mol
    Flash Point: 299.2±30.1 °C
    Index of Refraction: 1.604
    Molar Refractivity: 124.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.71
    ACD/LogD (pH 5.5): 3.28
    ACD/BCF (pH 5.5): 80.03
    ACD/KOC (pH 5.5): 301.83
    ACD/LogD (pH 7.4): 4.64
    ACD/BCF (pH 7.4): 1832.89
    ACD/KOC (pH 7.4): 6912.96
    Polar Surface Area: 36 Å2
    Polarizability: 49.2±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 361.1±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-012  (Modified Grain method)
    Subcooled liquid VP: 5.82E-010 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):  0.2156
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.6255 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.176E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -14.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.381
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7253
   Biowin2 (Non-Linear Model)     :   0.3790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7782  (months      )
   Biowin4 (Primary Survey Model) :   2.9802  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0806
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0976
 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):  7.76E-008 Pa (5.82E-010 mm Hg)
  Log Koa (Koawin est  ): 19.381
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  38.7 
       Octanol/air (Koa) model:  5.9E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 149.3668 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.149E+006
      Log Koc:  6.498 

 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 = 3.035 (BCF = 1084)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.63E+013  hours   (6.79E+011 days)
    Half-Life from Model Lake : 1.778E+014  hours   (7.407E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       7.3e-007        1.72         1000       
   Water     6.7             1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.7            1.3e+004     0          
     Persistence Time: 3.34e+003 hr

    Click to predict properties on the Chemicalize site


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