ChemSpider 2D Image | Ethyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C22H27NO3

Ethyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC22H27NO3
  • Average mass353.455 Da
  • Monoisotopic mass353.199097 Da
  • ChemSpider ID2360356

More details:

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

2,7,7-Triméthyl-4-(4-méthylphényl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-, ethyl ester [ACD/Index Name]
Ethyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
2,7,7-Trimethyl-5-oxo-4-p-tolyl-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester
ethyl 2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
ethyl-1,4,5,6,7,8-hexahydro-2,7,7-trimethyl-5-oxo-4-p-tolylquinoline-3-carboxylate

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

BAS 00410602 [DBID]
EU-0035233 [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: 495.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 253.3±28.7 °C
Index of Refraction: 1.571
Molar Refractivity: 101.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1250.51
ACD/KOC (pH 5.5): 5734.34
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1250.62
ACD/KOC (pH 7.4): 5734.83
Polar Surface Area: 55 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 44.7±5.0 dyne/cm
Molar Volume: 308.3±5.0 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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-009  (Modified Grain method)
    Subcooled liquid VP: 2.4E-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):  6.434
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.7092 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.826E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8395
   Biowin2 (Non-Linear Model)     :   0.8963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1984  (months      )
   Biowin4 (Primary Survey Model) :   3.2973  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3781
   Biowin6 (MITI Non-Linear Model):   0.0950
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9081
 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):  3.2E-005 Pa (2.4E-007 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0938 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.772 
       Mackay model           :  0.882 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 157.8441 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    14.787499 E-17 cm3/molecule-sec
      Half-Life =     0.077 Days (at 7E11 mol/cm3)
      Half-Life =      1.860 Hrs
   Fraction sorbed to airborne particulates (phi): 0.827 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.099E+004
      Log Koc:  4.322 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.880 (BCF = 758.8)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  2.83E-010 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.895E+006  hours   (1.623E+005 days)
    Half-Life from Model Lake : 4.249E+007  hours   (1.77E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.00524         0.868        1000       
   Water     8.24            1.44e+003    1000       
   Soil      80.3            2.88e+003    1000       
   Sediment  11.5            1.3e+004     0          
     Persistence Time: 2.73e+003 hr

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