ChemSpider 2D Image | (4-Ethylphenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone | C27H29NO

(4-Ethylphenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone

  • Molecular FormulaC27H29NO
  • Average mass383.525 Da
  • Monoisotopic mass383.224915 Da
  • ChemSpider ID2350655

More details:

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

(4-Ethylphenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)methanon [German] [ACD/IUPAC Name]
(4-Éthylphényl)(2,2,4-triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)méthanone [French] [ACD/IUPAC Name]
(4-Ethylphenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)methanone [ACD/IUPAC Name]
(4-ethylphenyl)(2,2,4-trimethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)methanone
Methanone, (3,4-dihydro-2,2,4-trimethyl-4-phenyl-1(2H)-quinolinyl)(4-ethylphenyl)- [ACD/Index Name]
(4-ethylphenyl)-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)methanone
121259-27-6 [RN]

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

BAS 00219404 [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: 516.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 228.0±21.3 °C
    Index of Refraction: 1.582
    Molar Refractivity: 119.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.00
    ACD/LogD (pH 5.5): 6.69
    ACD/BCF (pH 5.5): 71888.18
    ACD/KOC (pH 5.5): 104225.94
    ACD/LogD (pH 7.4): 6.69
    ACD/BCF (pH 7.4): 71888.18
    ACD/KOC (pH 7.4): 104225.94
    Polar Surface Area: 20 Å2
    Polarizability: 47.4±0.5 10-24cm3
    Surface Tension: 40.4±3.0 dyne/cm
    Molar Volume: 358.2±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53E-010  (Modified Grain method)
    Subcooled liquid VP: 2.54E-008 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):  0.004631
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00042373 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.757E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -6.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5900
   Biowin2 (Non-Linear Model)     :   0.3065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8203  (months      )
   Biowin4 (Primary Survey Model) :   3.1293  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0945
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9828
 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):  3.39E-006 Pa (2.54E-008 mm Hg)
  Log Koa (Koawin est  ): 13.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.886 
       Octanol/air (Koa) model:  11.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.97 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.6243 E-12 cm3/molecule-sec
      Half-Life =     0.402 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.821 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.843E+005
      Log Koc:  5.895 

 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 = 4.639 (BCF = 4.36e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.565E+005  hours   (1.069E+004 days)
    Half-Life from Model Lake : 2.799E+006  hours   (1.166E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.054           9.64         1000       
   Water     1.49            1.44e+003    1000       
   Soil      35.6            2.88e+003    1000       
   Sediment  62.8            1.3e+004     0          
     Persistence Time: 5.04e+003 hr

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