ChemSpider 2D Image | Ethyl 7-isobutyl-6-(2-methoxyethoxy)-4-oxo-1,4-dihydro-3-quinolinecarboxylate | C19H25NO5

Ethyl 7-isobutyl-6-(2-methoxyethoxy)-4-oxo-1,4-dihydro-3-quinolinecarboxylate

  • Molecular FormulaC19H25NO5
  • Average mass347.405 Da
  • Monoisotopic mass347.173279 Da
  • ChemSpider ID159809

More details:

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

3-Quinolinecarboxylic acid, 1,4-dihydro-6-(2-methoxyethoxy)-7-(2-methylpropyl)-4-oxo-, ethyl ester [ACD/Index Name]
7-Isobutyl-6-(2-méthoxyéthoxy)-4-oxo-1,4-dihydro-3-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 7-isobutyl-6-(2-methoxyethoxy)-4-oxo-1,4-dihydro-3-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-7-isobutyl-6-(2-methoxyethoxy)-4-oxo-1,4-dihydro-3-chinolincarboxylat [German] [ACD/IUPAC Name]
3-Quinolinecarboxylic acid, 4-hydroxy-6(or 7)-(2-methoxyethoxy)-7(or 6)-(2-methylpropyl)-, ethyl ester
78838-01-4 [RN]
ETHYL 4-HYDROXY-6(7)-ISOBUTYL-7(6)-SS-METHOXYETHOXY-3-QUINOLINECARBOXYLATE
Ethyl 4-hydroxy-6(7)-isobutyl-7(6)-β-methoxyethoxy-3-quinolinecarboxylate
ethyl 6-(2-methoxyethoxy)-7-(2-methylpropyl)-4-oxo-1H-quinoline-3-carboxylate

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

Vufb 6207 [DBID]
Vufb-6207 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 479.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.4±3.0 kJ/mol
Flash Point: 243.7±28.7 °C
Index of Refraction: 1.528
Molar Refractivity: 93.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.06
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 274.54
ACD/KOC (pH 5.5): 1937.02
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 274.60
ACD/KOC (pH 7.4): 1937.43
Polar Surface Area: 74 Å2
Polarizability: 37.1±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 303.8±3.0 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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.71E-008  (Modified Grain method)
    Subcooled liquid VP: 1.1E-006 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):  191.7
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  174.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.481E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -13.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3682
   Biowin2 (Non-Linear Model)     :   0.3050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4423  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2422
   Biowin6 (MITI Non-Linear Model):   0.0545
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5333
 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):  0.000147 Pa (1.1E-006 mm Hg)
  Log Koa (Koawin est  ): 14.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0205 
       Octanol/air (Koa) model:  237 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.425 
       Mackay model           :  0.621 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.7636 E-12 cm3/molecule-sec
      Half-Life =     0.400 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.796 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.523 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.3
      Log Koc:  1.548 

 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 = 0.670 (BCF = 4.672)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.143E+011  hours   (2.976E+010 days)
    Half-Life from Model Lake : 7.792E+012  hours   (3.247E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.16e-008       9.04         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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