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ChemSpider 2D Image | Ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate | C21H23NO5

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

  • Molecular FormulaC21H23NO5
  • Average mass369.411 Da
  • Monoisotopic mass369.157623 Da
  • ChemSpider ID2201688

More details:






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

3-Quinolinecarboxylic acid, 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,4,5,6,7,8-hexahydro-2-methyl-5-oxo-, ethyl ester [ACD/Index Name]
4-(2,3-Dihydro-1,4-benzodioxin-6-yl)-2-méthyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
Ethyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
378196-72-6 [RN]
C21H23NO5
ethyl 4-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
ethyl 4-(2H,3H-benzo[3,4-e]1,4-dioxin-6-yl)-2-methyl-5-oxo-1,4,6,7,8-pentahydroquinoline-3-carboxylate

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

Density: 1.3±0.1 g/cm3
Boiling Point: 534.9±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: 1.605
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.73
ACD/KOC (pH 5.5): 827.97
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.74
ACD/KOC (pH 7.4): 828.02
Polar Surface Area: 74 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 53.7±5.0 dyne/cm
Molar Volume: 284.6±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) =  1.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.95E-010  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  2267
       log Kow used: 1.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15116 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 :   2.01E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.061E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.55  (KowWin est)
  Log Kaw used:  -11.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2118
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5076  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5453  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2907
   Biowin6 (MITI Non-Linear Model):   0.0229
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6355
 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):  5.88E-006 Pa (4.41E-008 mm Hg)
  Log Koa (Koawin est  ): 12.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.51 
       Octanol/air (Koa) model:  1.06 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.949 
       Mackay model           :  0.976 
       Octanol/air (Koa) model:  0.988 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 438.9952 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.543 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): 0.962 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.96
      Log Koc:  1.819 

 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 = 0.496 (BCF = 3.135)
       log Kow used: 1.55 (estimated)

 Volatilization from Water:
    Henry LC:  2.01E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.599E+009  hours   (2.333E+008 days)
    Half-Life from Model Lake : 6.108E+010  hours   (2.545E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  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       6.48e-005       0.354        1000       
   Water     31.9            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.21e+003 hr




                    

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