ChemSpider 2D Image | Methyl 4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C20H21NO5

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

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID2123934

More details:






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

3-Quinolinecarboxylic acid, 4-[4-(acetyloxy)phenyl]-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, methyl ester [ACD/Index Name]
4-(4-Acétoxyphényl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Methyl 4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Methyl-4-(4-acetoxyphenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
329062-34-2 [RN]
4-[3-(methoxycarbonyl)-2-methyl-5-oxo-4-1,4,6,7,8-pentahydroquinolyl]phenyl ac etate
4-[3-(methoxycarbonyl)-2-methyl-5-oxo-4-1,4,6,7,8-pentahydroquinolyl]phenyl acetate
5472-46-8 [RN]
AC1ME3VJ
More...

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

AG-690/10381035 [DBID]
BAS 01039371 [DBID]
BIM-0021060.P001 [DBID]
CBMicro_020982 [DBID]
EU-0035265 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 522.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.9±30.1 °C
    Index of Refraction: 1.589
    Molar Refractivity: 93.9±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.98
    ACD/LogD (pH 5.5): 2.74
    ACD/BCF (pH 5.5): 71.42
    ACD/KOC (pH 5.5): 738.85
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 71.42
    ACD/KOC (pH 7.4): 738.89
    Polar Surface Area: 82 Å2
    Polarizability: 37.2±0.5 10-24cm3
    Surface Tension: 51.6±5.0 dyne/cm
    Molar Volume: 278.5±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) =  1.99
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.20  (Adapted Stein & Brown method)
        Melting Pt (deg C):  180.40  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.42E-009  (Modified Grain method)
        Subcooled liquid VP: 3.07E-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):  1159
           log Kow used: 1.99 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  677.42 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 :   3.69E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.994E-012 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.99  (KowWin est)
      Log Kaw used:  -11.821  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.811
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1420
       Biowin2 (Non-Linear Model)     :   0.9994
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6213  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7454  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5769
       Biowin6 (MITI Non-Linear Model):   0.3139
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.0967
     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):  4.09E-005 Pa (3.07E-007 mm Hg)
      Log Koa (Koawin est  ): 13.811
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0733 
           Octanol/air (Koa) model:  15.9 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.726 
           Mackay model           :  0.854 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 155.3877 E-12 cm3/molecule-sec
          Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.826 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): 0.79 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  785.7
          Log Koc:  2.895 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.501E-001  L/mol-sec
      Kb Half-Life at pH 8:       9.437  days   
      Kb Half-Life at pH 7:      94.368  days   
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.836 (BCF = 6.854)
           log Kow used: 1.99 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.69E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.991E+010  hours   (1.246E+009 days)
        Half-Life from Model Lake : 3.263E+011  hours   (1.36E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.24  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.14  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       1.61e-006       0.73         1000       
       Water     23.2            900          1000       
       Soil      76.7            1.8e+003     1000       
       Sediment  0.0885          8.1e+003     0          
         Persistence Time: 1.42e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement