ChemSpider 2D Image | ethyl 2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)acetate | C23H27NO3

ethyl 2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)acetate

  • Molecular FormulaC23H27NO3
  • Average mass365.465 Da
  • Monoisotopic mass365.199097 Da
  • ChemSpider ID2535023

More details:

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

1(2H)-Quinolineacetic acid, 3,4-dihydro-2,2,4,6-tetramethyl-α-oxo-4-phenyl-, ethyl ester [ACD/Index Name]
351223-91-1 [RN]
ethyl 2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-1,2,3,4-tetrahydroquinolin-1-yl)acetate
ethyl 2-oxo-2-(2,2,4,6-tetramethyl-4-phenyl-3H-quinolin-1-yl)acetate
Ethyl oxo(2,2,4,6-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-quinolinyl)acetate [ACD/IUPAC Name]
ethyl oxo(2,2,4,6-tetramethyl-4-phenyl-3,4-dihydroquinolin-1(2H)-yl)acetate
Ethyl-oxo(2,2,4,6-tetramethyl-4-phenyl-3,4-dihydro-1(2H)-chinolinyl)acetat [German] [ACD/IUPAC Name]
Oxo(2,2,4,6-tétraméthyl-4-phényl-3,4-dihydro-1(2H)-quinoléinyl)acétate d'éthyle [French] [ACD/IUPAC Name]
AC1MMHMQ
AGN-PC-0K9DS8
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/13095100 [DBID]
ChemDiv1_023754 [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: 467.8±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 236.7±31.5 °C
    Index of Refraction: 1.547
    Molar Refractivity: 105.4±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.45
    ACD/LogD (pH 5.5): 5.20
    ACD/BCF (pH 5.5): 5299.42
    ACD/KOC (pH 5.5): 16120.90
    ACD/LogD (pH 7.4): 5.20
    ACD/BCF (pH 7.4): 5299.65
    ACD/KOC (pH 7.4): 16121.61
    Polar Surface Area: 47 Å2
    Polarizability: 41.8±0.5 10-24cm3
    Surface Tension: 39.8±3.0 dyne/cm
    Molar Volume: 332.4±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.95E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-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):  0.9006
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.42845 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.575E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -7.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.266
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7728
   Biowin2 (Non-Linear Model)     :   0.9712
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0004  (months      )
   Biowin4 (Primary Survey Model) :   3.3843  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4084
   Biowin6 (MITI Non-Linear Model):   0.1320
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5577
 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):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.266
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  0.453 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.973 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2683 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.886 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.193E+004
      Log Koc:  4.077 

 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 = 2.675 (BCF = 473.6)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  3.52E+006  hours   (1.467E+005 days)
    Half-Life from Model Lake :  3.84E+007  hours   (1.6E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              49.60  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    49.12  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       0.00946         9.77         1000       
   Water     8.1             1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.04            1.3e+004     0          
     Persistence Time: 2.95e+003 hr

    Click to predict properties on the Chemicalize site


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