ChemSpider 2D Image | ethyl 2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carboxylate | C21H25NO2

ethyl 2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carboxylate

  • Molecular FormulaC21H25NO2
  • Average mass323.429 Da
  • Monoisotopic mass323.188538 Da
  • ChemSpider ID2178661

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

1(2H)-Quinolinecarboxylic acid, 3,4-dihydro-2,2,4-trimethyl-4-phenyl-, ethyl ester [ACD/Index Name]
2,2,4-Triméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
ethyl 2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinoline-1-carboxylate
Ethyl 2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinecarboxylate [ACD/IUPAC Name]
ethyl 2,2,4-trimethyl-4-phenyl-3,4-dihydroquinoline-1(2H)-carboxylate
ethyl 2,2,4-trimethyl-4-phenyl-3H-quinoline-1-carboxylate
Ethyl-2,2,4-trimethyl-4-phenyl-3,4-dihydro-1(2H)-chinolincarboxylat [German] [ACD/IUPAC Name]
2,2,4-Trimethyl-4-phenyl-3,4-dihydro-2H-quinoline-1-carboxylic acid ethyl ester
376625-03-5 [RN]
ethyl 2,2,4-trimethyl-4-phenyl-1,2,3,4-tetrahydroquinolinecarboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/40763090 [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: 417.6±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.1±3.0 kJ/mol
    Flash Point: 206.4±25.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 96.0±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 6.26
    ACD/LogD (pH 5.5): 5.41
    ACD/BCF (pH 5.5): 7623.68
    ACD/KOC (pH 5.5): 20914.25
    ACD/LogD (pH 7.4): 5.41
    ACD/BCF (pH 7.4): 7623.79
    ACD/KOC (pH 7.4): 20914.54
    Polar Surface Area: 30 Å2
    Polarizability: 38.0±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 302.5±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) =  6.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.43E-007  (Modified Grain method)
    Subcooled liquid VP: 7.33E-006 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):  0.03325
       log Kow used: 6.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.25E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.390E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.36  (KowWin est)
  Log Kaw used:  -5.528  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4333
   Biowin2 (Non-Linear Model)     :   0.0978
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0355  (months      )
   Biowin4 (Primary Survey Model) :   3.2727  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0136
   Biowin6 (MITI Non-Linear Model):   0.0225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8854
 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):  0.000977 Pa (7.33E-006 mm Hg)
  Log Koa (Koawin est  ): 11.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00307 
       Octanol/air (Koa) model:  0.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0998 
       Mackay model           :  0.197 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7568 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.983 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.731E+004
      Log Koc:  4.758 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.620E-023  L/mol-sec
  Kb Half-Life at pH 8: 3.908E+020  years  
  Kb Half-Life at pH 7: 3.908E+021  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.195 (BCF = 1.568e+004)
       log Kow used: 6.36 (estimated)

 Volatilization from Water:
    Henry LC:  7.25E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.453E+004  hours   (605.2 days)
    Half-Life from Model Lake : 1.586E+005  hours   (6609 days)

 Removal In Wastewater Treatment:
    Total removal:              93.21  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.43  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       0.0623          9.97         1000       
   Water     2.01            1.44e+003    1000       
   Soil      37.9            2.88e+003    1000       
   Sediment  60.1            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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