ChemSpider 2D Image | Methyl 4-[(1E)-3-(1-ethyl-4,4-dimethyl-1,2,3,4-tetrahydro-7-quinolinyl)-1-octen-1-yl]benzoate | C29H39NO2

Methyl 4-[(1E)-3-(1-ethyl-4,4-dimethyl-1,2,3,4-tetrahydro-7-quinolinyl)-1-octen-1-yl]benzoate

  • Molecular FormulaC29H39NO2
  • Average mass433.625 Da
  • Monoisotopic mass433.298065 Da
  • ChemSpider ID9399332

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1E)-3-(1-Éthyl-4,4-diméthyl-1,2,3,4-tétrahydro-7-quinoléinyl)-1-octén-1-yl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1E)-3-(1-ethyl-1,2,3,4-tetrahydro-4,4-dimethyl-7-quinolinyl)-1-octen-1-yl]-, methyl ester [ACD/Index Name]
Methyl 4-[(1E)-3-(1-ethyl-4,4-dimethyl-1,2,3,4-tetrahydro-7-quinolinyl)-1-octen-1-yl]benzoate [ACD/IUPAC Name]
Methyl-4-[(1E)-3-(1-ethyl-4,4-dimethyl-1,2,3,4-tetrahydro-7-chinolinyl)-1-octen-1-yl]benzoat [German] [ACD/IUPAC Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 559.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 146.1±21.0 °C
Index of Refraction: 1.551
Molar Refractivity: 136.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 9.07
ACD/LogD (pH 5.5): 7.27
ACD/BCF (pH 5.5): 95760.39
ACD/KOC (pH 5.5): 54495.61
ACD/LogD (pH 7.4): 8.47
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 874283.56
Polar Surface Area: 30 Å2
Polarizability: 53.9±0.5 10-24cm3
Surface Tension: 37.9±3.0 dyne/cm
Molar Volume: 426.2±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) =  8.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-010  (Modified Grain method)
    Subcooled liquid VP: 3.32E-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):  0.0004136
       log Kow used: 8.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0014193 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.842E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.98  (KowWin est)
  Log Kaw used:  -4.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.940
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4345
   Biowin2 (Non-Linear Model)     :   0.2365
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2125  (months      )
   Biowin4 (Primary Survey Model) :   3.2787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0503
   Biowin6 (MITI Non-Linear Model):   0.0086
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1420
 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):  4.43E-006 Pa (3.32E-008 mm Hg)
  Log Koa (Koawin est  ): 13.940
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.678 
       Octanol/air (Koa) model:  21.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.3931 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 344.9931 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   22.825 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   22.323 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.265000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    19.089998 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   134.549 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    86.445 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.086E+006
      Log Koc:  6.908 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.295E-002  L/mol-sec
  Kb Half-Life at pH 8:     243.491  days   
  Kb Half-Life at pH 7:       6.666  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.099 (BCF = 125.7)
       log Kow used: 8.98 (estimated)

 Volatilization from Water:
    Henry LC:  2.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4551  hours   (189.6 days)
    Half-Life from Model Lake : 4.983E+004  hours   (2076 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00562         0.568        1000       
   Water     1.39            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.71e+003 hr

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