ChemSpider 2D Image | Ethyl 4-(4-acetoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C22H25NO6

Ethyl 4-(4-acetoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate

  • Molecular FormulaC22H25NO6
  • Average mass399.437 Da
  • Monoisotopic mass399.168182 Da
  • ChemSpider ID2369291

More details:






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

3-Quinolinecarboxylic acid, 4-[4-(acetyloxy)-3-methoxyphenyl]-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, ethyl ester [ACD/Index Name]
4-(4-Acétoxy-3-méthoxyphényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(4-acetoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 4-(4-acetoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Ethyl-4-(4-acetoxy-3-methoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
303136-80-3 [RN]
4-(4-Acetoxy-3-methoxy-phenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester
4-[3-(ethoxycarbonyl)-2-methyl-5-oxo(4-1,4,6,7,8-pentahydroquinolyl)]-2-methoxyphenyl acetate
AC1MJNWE
AGN-PC-0K07XX
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/11532080 [DBID]
BAS 00679725 [DBID]
EU-0002579 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 535.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.3±30.1 °C
    Index of Refraction: 1.577
    Molar Refractivity: 104.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.34
    ACD/LogD (pH 5.5): 3.03
    ACD/BCF (pH 5.5): 117.75
    ACD/KOC (pH 5.5): 1056.84
    ACD/LogD (pH 7.4): 3.03
    ACD/BCF (pH 7.4): 117.76
    ACD/KOC (pH 7.4): 1056.90
    Polar Surface Area: 91 Å2
    Polarizability: 41.6±0.5 10-24cm3
    Surface Tension: 50.9±5.0 dyne/cm
    Molar Volume: 316.4±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) =  2.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  493.45  (Adapted Stein & Brown method)
        Melting Pt (deg C):  208.33  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.57E-010  (Modified Grain method)
        Subcooled liquid VP: 4.02E-008 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):  202.1
           log Kow used: 2.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  104.04 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Esters
           Vinyl/Allyl Ketones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.90E-015  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.188E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.57  (KowWin est)
      Log Kaw used:  -12.926  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.496
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.2530
       Biowin2 (Non-Linear Model)     :   0.9999
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4659  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7590  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6827
       Biowin6 (MITI Non-Linear Model):   0.4007
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.1232
     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):  5.36E-006 Pa (4.02E-008 mm Hg)
      Log Koa (Koawin est  ): 15.496
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.56 
           Octanol/air (Koa) model:  769 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.953 
           Mackay model           :  0.978 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 191.7367 E-12 cm3/molecule-sec
          Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.669 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): 0.966 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1053
          Log Koc:  3.022 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.500E-001  L/mol-sec
      Kb Half-Life at pH 8:       9.438  days   
      Kb Half-Life at pH 7:      94.381  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 1.276 (BCF = 18.9)
           log Kow used: 2.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.035E+011  hours   (1.681E+010 days)
        Half-Life from Model Lake : 4.402E+012  hours   (1.834E+011 days)
    
     Removal In Wastewater Treatment:
        Total removal:               3.31  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     3.21  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       7.4e-007        0.661        1000       
       Water     15.4            900          1000       
       Soil      84.5            1.8e+003     1000       
       Sediment  0.144           8.1e+003     0          
         Persistence Time: 1.67e+003 hr
    
    
    
    
                        

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