ChemSpider 2D Image | (2E)-1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-3-(4-methoxyphenyl)-2-propen-1-one | C26H26N2O2

(2E)-1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-3-(4-methoxyphenyl)-2-propen-1-one

  • Molecular FormulaC26H26N2O2
  • Average mass398.497 Da
  • Monoisotopic mass398.199432 Da
  • ChemSpider ID4496550

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-chinolinyl)-3-(4-methoxyphenyl)-2-propen-1-on [German] [ACD/IUPAC Name]
(2E)-1-(4-Anilino-2-méthyl-3,4-dihydro-1(2H)-quinoléinyl)-3-(4-méthoxyphényl)-2-propén-1-one [French] [ACD/IUPAC Name]
(2E)-1-(4-Anilino-2-methyl-3,4-dihydro-1(2H)-quinolinyl)-3-(4-methoxyphenyl)-2-propen-1-one [ACD/IUPAC Name]
(2E)-1-(4-Anilino-2-methyl-3,4-dihydroquinolin-1(2H)-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
2-Propen-1-one, 1-[3,4-dihydro-2-methyl-4-(phenylamino)-1(2H)-quinolinyl]-3-(4-methoxyphenyl)-, (2E)- [ACD/Index Name]
(2E)-3-(4-methoxyphenyl)-1-[2-methyl-4-(phenylamino)-3,4-dihydroquinolin-1(2H)-yl]prop-2-en-1-one
(E)-1-(4-anilino-2-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
1-(4-anilino-2-methyl-3,4-dihydro-2h-quinolin-1-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
1-[3-(4-methoxyphenyl)acryloyl]-2-methyl-N-phenyl-1,2,3,4-tetrahydro-4-quinolinamine
300388-34-5 [RN]

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

BAS 00416413 [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: 566.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.5±30.1 °C
    Index of Refraction: 1.650
    Molar Refractivity: 122.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.27
    ACD/LogD (pH 5.5): 4.85
    ACD/BCF (pH 5.5): 2857.89
    ACD/KOC (pH 5.5): 10319.56
    ACD/LogD (pH 7.4): 4.86
    ACD/BCF (pH 7.4): 2898.67
    ACD/KOC (pH 7.4): 10466.80
    Polar Surface Area: 42 Å2
    Polarizability: 48.6±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 336.4±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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-011  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.2734
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.203E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -12.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.204
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7942
   Biowin2 (Non-Linear Model)     :   0.8986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0932  (months      )
   Biowin4 (Primary Survey Model) :   3.4518  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1668
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2077
 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):  3.65E-007 Pa (2.74E-009 mm Hg)
  Log Koa (Koawin est  ): 17.204
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.21 
       Octanol/air (Koa) model:  3.93E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.9418 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 134.6018 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.973 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.954 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.599E+005
      Log Koc:  5.934 

 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 = 2.959 (BCF = 910.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+011  hours   (5.663E+009 days)
    Half-Life from Model Lake : 1.483E+012  hours   (6.177E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       1.79e-005       1.81         1000       
   Water     7.03            1.44e+003    1000       
   Soil      80.7            2.88e+003    1000       
   Sediment  12.3            1.3e+004     0          
     Persistence Time: 3.25e+003 hr

    Click to predict properties on the Chemicalize site


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