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Search term: HMPNSVDJZAEYIL (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-3-quinolinecarboxylate | C21H23NO3

Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-3-quinolinecarboxylate

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID547731

More details:

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

13337-65-0 [RN]
2,7,7-Triméthyl-5-oxo-4-phényl-5,6,7,8-tétrahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2,7,7-Trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-quinoline-3-carboxylic acid ethyl ester
3-Quinolinecarboxylic acid, 5,6,7,8-tetrahydro-2,7,7-trimethyl-5-oxo-4-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydroquinoline-3-carboxylate
Ethyl 5,6,7,8-tetrahydro-2,7,7-trimethyl-5-oxo-4-phenyl-3-quinolinecarboxylate
Ethyl-2,7,7-trimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
AC1LCHY4
AGN-PC-0JU319
More...

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

AG-690/33089062 [DBID]
BAS 00340689 [DBID]
CBDivE_001740 [DBID]
Enamine_001288 [DBID]
MLS000552424 [DBID]
SMR000174535 [DBID]
ZINC00230363 [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: 492.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.9±3.0 kJ/mol
Flash Point: 251.3±28.7 °C
Index of Refraction: 1.555
Molar Refractivity: 96.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.16
ACD/LogD (pH 5.5): 4.61
ACD/BCF (pH 5.5): 1893.71
ACD/KOC (pH 5.5): 7713.61
ACD/LogD (pH 7.4): 4.62
ACD/BCF (pH 7.4): 1897.34
ACD/KOC (pH 7.4): 7728.40
Polar Surface Area: 56 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 300.4±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) =  4.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-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):  0.4637
       log Kow used: 4.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.529 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-011  atm-m3/mole
   Group Method:   3.62E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.878E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.92  (KowWin est)
  Log Kaw used:  -9.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6668
   Biowin2 (Non-Linear Model)     :   0.8078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0173  (months      )
   Biowin4 (Primary Survey Model) :   3.2633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3011
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1624
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 14.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  47.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7588 E-12 cm3/molecule-sec
      Half-Life =     1.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.654 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.296E+004
      Log Koc:  4.361 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.248 (BCF = 177.1)
       log Kow used: 4.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.971E+008  hours   (1.238E+007 days)
    Half-Life from Model Lake : 3.241E+009  hours   (1.35E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              75.01  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    74.35  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       8.17e-005       29.3         1000       
   Water     6.46            1.44e+003    1000       
   Soil      77              2.88e+003    1000       
   Sediment  16.5            1.3e+004     0          
     Persistence Time: 3.41e+003 hr

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