ChemSpider 2D Image | 1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-ethyl-1-butanone | C22H28N2O

1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-ethyl-1-butanone

  • Molecular FormulaC22H28N2O
  • Average mass336.470 Da
  • Monoisotopic mass336.220154 Da
  • ChemSpider ID2970618

More details:

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

1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-chinolinyl)-2-ethyl-1-butanon [German] [ACD/IUPAC Name]
1-(4-Anilino-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)-2-éthyl-1-butanone [French] [ACD/IUPAC Name]
1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-2-ethyl-1-butanone [ACD/IUPAC Name]
1-(4-Anilino-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-2-ethylbutan-1-one
1-Butanone, 1-[3,4-dihydro-2-methyl-4-(phenylamino)-1(2H)-quinolinyl]-2-ethyl- [ACD/Index Name]
2-ethyl-1-[2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-1-yl]butan-1-one
2-ethyl-1-[2-methyl-4-(phenylamino)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
1-(2-ethylbutanoyl)-2-methyl-N-phenyl-1,2,3,4-tetrahydroquinolin-4-amine
1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-ethylbutan-1-one
1-[(2R,4S)-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
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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: 526.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.1±3.0 kJ/mol
    Flash Point: 272.4±30.1 °C
    Index of Refraction: 1.583
    Molar Refractivity: 103.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.30
    ACD/LogD (pH 5.5): 5.07
    ACD/BCF (pH 5.5): 4167.09
    ACD/KOC (pH 5.5): 13515.35
    ACD/LogD (pH 7.4): 5.07
    ACD/BCF (pH 7.4): 4228.95
    ACD/KOC (pH 7.4): 13716.00
    Polar Surface Area: 32 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 309.9±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.54E-007 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):  0.9191
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23879 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.046E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -9.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.687
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6918
   Biowin2 (Non-Linear Model)     :   0.6930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1742
   Biowin6 (MITI Non-Linear Model):   0.0052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0504
 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):  4.72E-005 Pa (3.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.687
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0636 
       Octanol/air (Koa) model:  11.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.697 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.9761 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.271 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.77E+005
      Log Koc:  5.248 

 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 = 2.825 (BCF = 669)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.623E+007  hours   (2.343E+006 days)
    Half-Life from Model Lake : 6.134E+008  hours   (2.556E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.000522        2.54         1000       
   Water     9.81            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.83            8.1e+003     0          
     Persistence Time: 2.01e+003 hr

    Click to predict properties on the Chemicalize site


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