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

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

  • Molecular FormulaC20H21NO5
  • Average mass355.384 Da
  • Monoisotopic mass355.141968 Da
  • ChemSpider ID2121560

More details:






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

3-Quinolinecarboxylic acid, 4-(1,3-benzodioxol-5-yl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, ethyl ester [ACD/Index Name]
4-(1,3-Benzodioxol-5-yl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-4-(1,3-benzodioxol-5-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
299407-02-6 [RN]
4-Benzo[1,3]dioxol-5-yl-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-quinoline-3-carboxylic acid ethyl ester
AC1MDYI7
AC1Q32U8
AG-690/36536049
AGN-PC-0JYX11
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00381472 [DBID]
BIM-0020067.P001 [DBID]
CBMicro_020027 [DBID]
EU-0001855 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 520.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.4±3.0 kJ/mol
    Flash Point: 268.7±30.1 °C
    Index of Refraction: 1.613
    Molar Refractivity: 93.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.04
    ACD/LogD (pH 5.5): 3.02
    ACD/BCF (pH 5.5): 116.85
    ACD/KOC (pH 5.5): 1051.05
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 116.86
    ACD/KOC (pH 7.4): 1051.12
    Polar Surface Area: 74 Å2
    Polarizability: 37.0±0.5 10-24cm3
    Surface Tension: 54.8±5.0 dyne/cm
    Molar Volume: 268.4±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) =  1.57
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  479.19  (Adapted Stein & Brown method)
        Melting Pt (deg C):  202.88  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.21E-009  (Modified Grain method)
        Subcooled liquid VP: 9.18E-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):  2692
           log Kow used: 1.57 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  5596.3 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Acrylates
           Aliphatic Amines
           Vinyl/Allyl Ketones
           Vinyl/Allyl Ethers
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.58E-013  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.102E-013 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.57  (KowWin est)
      Log Kaw used:  -10.509  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.079
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.2185
       Biowin2 (Non-Linear Model)     :   0.0154
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5386  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5655  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3127
       Biowin6 (MITI Non-Linear Model):   0.0270
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5155
     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):  1.22E-005 Pa (9.18E-008 mm Hg)
      Log Koa (Koawin est  ): 12.079
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.245 
           Octanol/air (Koa) model:  0.294 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.899 
           Mackay model           :  0.951 
           Octanol/air (Koa) model:  0.959 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 427.1674 E-12 cm3/molecule-sec
          Half-Life =     0.025 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    18.028 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    30.683748 E-17 cm3/molecule-sec
          Half-Life =     0.037 Days (at 7E11 mol/cm3)
          Half-Life =     53.782 Min
       Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  35.76
          Log Koc:  1.553 
    
     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 = 0.506 (BCF = 3.205)
           log Kow used: 1.57 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.456E+009  hours   (6.067E+007 days)
        Half-Life from Model Lake : 1.588E+010  hours   (6.619E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.00  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.90  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       0.000118        0.36         1000       
       Water     31.6            900          1000       
       Soil      68.4            1.8e+003     1000       
       Sediment  0.0831          8.1e+003     0          
         Persistence Time: 1.21e+003 hr
    
    
    
    
                        

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