ChemSpider 2D Image | 2-Methoxyethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C26H27NO5

2-Methoxyethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC26H27NO5
  • Average mass433.496 Da
  • Monoisotopic mass433.188934 Da
  • ChemSpider ID2144819

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

2-Methoxyethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
2-Methoxyethyl-2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
2-Méthyl-5-oxo-4-(3-phénoxyphényl)-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de 2-méthoxyéthyle [French] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-4-(3-phenoxyphenyl)-, 2-methoxyethyl ester [ACD/Index Name]
2-methoxyethyl (4S)-2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
2-methoxyethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2-methoxyethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,7,8-pentahydroquinoline-3-carboxylate
2-methoxyethyl 2-methyl-5-oxo-4-(3-phenoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
2-Methyl-5-oxo-4-(3-phenoxy-phenyl)-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid 2-methoxy-ethyl ester
347351-75-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2378/0100596 [DBID]
AG-205/15157806 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 590.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.1±3.0 kJ/mol
    Flash Point: 311.0±30.1 °C
    Index of Refraction: 1.611
    Molar Refractivity: 120.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 4.28
    ACD/BCF (pH 5.5): 1049.10
    ACD/KOC (pH 5.5): 5057.01
    ACD/LogD (pH 7.4): 4.28
    ACD/BCF (pH 7.4): 1049.14
    ACD/KOC (pH 7.4): 5057.22
    Polar Surface Area: 74 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 53.2±5.0 dyne/cm
    Molar Volume: 346.3±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  557.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.64E-012  (Modified Grain method)
    Subcooled liquid VP: 9.59E-010 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):  5.194
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1626 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 :   1.04E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.096E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -13.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8433
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2637  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4761  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3370
   Biowin6 (MITI Non-Linear Model):   0.0559
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4752
 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):  1.28E-007 Pa (9.59E-010 mm Hg)
  Log Koa (Koawin est  ): 17.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  23.5 
       Octanol/air (Koa) model:  8.73E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.9995 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.721 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.043749 E-17 cm3/molecule-sec
      Half-Life =     0.054 Days (at 7E11 mol/cm3)
      Half-Life =      1.307 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9503
      Log Koc:  3.978 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.518 (BCF = 329.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.172E+012  hours   (4.884E+010 days)
    Half-Life from Model Lake : 1.279E+013  hours   (5.328E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       1.09e-005       0.686        1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.83            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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