ChemSpider 2D Image | [2-(4-Ethoxyphenyl)-4-quinolinyl](4-methyl-1-piperidinyl)methanone | C24H26N2O2

[2-(4-Ethoxyphenyl)-4-quinolinyl](4-methyl-1-piperidinyl)methanone

  • Molecular FormulaC24H26N2O2
  • Average mass374.475 Da
  • Monoisotopic mass374.199432 Da
  • ChemSpider ID1027128

More details:

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

[2-(4-Ethoxyphenyl)-4-chinolinyl](4-methyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
[2-(4-Éthoxyphényl)-4-quinoléinyl](4-méthyl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
[2-(4-Ethoxyphenyl)-4-quinolinyl](4-methyl-1-piperidinyl)methanone [ACD/IUPAC Name]
Methanone, [2-(4-ethoxyphenyl)-4-quinolinyl](4-methyl-1-piperidinyl)- [ACD/Index Name]
(4-methylpiperidino)-(2-p-phenetyl-4-quinolyl)methanone
[2-(4-ethoxyphenyl)quinolin-4-yl](4-methylpiperidin-1-yl)methanone
[2-(4-ethoxyphenyl)quinolin-4-yl]-(4-methylpiperidin-1-yl)methanone
[2-(4-Ethoxy-phenyl)-quinolin-4-yl]-(4-methyl-piperidin-1-yl)-methanone
2-(4-ethoxyphenyl)(4-quinolyl) 4-methylpiperidyl ketone
2-(4-ETHOXYPHENYL)-4-(4-METHYLPIPERIDINE-1-CARBONYL)QUINOLINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11986410 [DBID]
EU-0097151 [DBID]
ZINC00995187 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 574.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.0±3.0 kJ/mol
    Flash Point: 301.0±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 112.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.19
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1467.33
    ACD/KOC (pH 5.5): 6373.98
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1512.48
    ACD/KOC (pH 7.4): 6570.09
    Polar Surface Area: 42 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 46.4±3.0 dyne/cm
    Molar Volume: 327.7±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-011  (Modified Grain method)
    Subcooled liquid VP: 3.07E-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):  0.2397
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.66364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.947E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -12.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9113
   Biowin2 (Non-Linear Model)     :   0.9328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2593  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5900  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1355
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9864
 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):  4.09E-007 Pa (3.07E-009 mm Hg)
  Log Koa (Koawin est  ): 17.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.33 
       Octanol/air (Koa) model:  5.19E+004 
   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 =  59.8950 E-12 cm3/molecule-sec
      Half-Life =     0.179 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.143 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    :  6.18E+005
      Log Koc:  5.791 

 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 = 3.144 (BCF = 1394)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.003E+011  hours   (4.178E+009 days)
    Half-Life from Model Lake : 1.094E+012  hours   (4.558E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       3.04e-005       4.29         1000       
   Water     8.19            900          1000       
   Soil      73.5            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 2.24e+003 hr

    Click to predict properties on the Chemicalize site


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