ChemSpider 2D Image | Ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1,4-dihydro-6-quinolinecarboxylate | C17H19NO4

Ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1,4-dihydro-6-quinolinecarboxylate

  • Molecular FormulaC17H19NO4
  • Average mass301.337 Da
  • Monoisotopic mass301.131409 Da
  • ChemSpider ID758062

More details:






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

2-Méthyl-4-oxo-3-(3-oxobutyl)-1,4-dihydro-6-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
332150-28-4 [RN]
6-Quinolinecarboxylic acid, 1,4-dihydro-2-methyl-4-oxo-3-(3-oxobutyl)-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1,4-dihydro-6-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-2-methyl-4-oxo-3-(3-oxobutyl)-1,4-dihydro-6-chinolincarboxylat [German] [ACD/IUPAC Name]
4-Hydroxy-2-methyl-3-(3-oxo-butyl)-quinoline-6-carboxylic acid ethyl ester
C17H19NO4
ethyl 2-methyl-4-oxo-3-(3-oxobutyl)-1,4-dihydroquinoline-6-carboxylate
ETHYL 4-HYDROXY-2-METHYL-3-(3-OXOBUTYL)QUINOLINE-6-CARBOXYLATE

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

BAS 00733456 [DBID]
BIM-0028219.P001 [DBID]
CBMicro_028257 [DBID]
MLS000107922 [DBID]
SMR000103886 [DBID]
ZINC03877582 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 471.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 239.0±28.7 °C
Index of Refraction: 1.537
Molar Refractivity: 81.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.74
ACD/KOC (pH 5.5): 1390.40
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.74
ACD/KOC (pH 7.4): 1390.41
Polar Surface Area: 72 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 260.2±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) =  2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-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):  82.76
       log Kow used: 2.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  105.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.571E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.53  (KowWin est)
  Log Kaw used:  -11.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5582
   Biowin2 (Non-Linear Model)     :   0.4990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4891  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4113
   Biowin6 (MITI Non-Linear Model):   0.1708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5007
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 14.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  38.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0746 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.051 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.26
      Log Koc:  1.466 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.532E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.219  years  
  Kb Half-Life at pH 7:      62.186  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.411 (BCF = 2.574)
       log Kow used: 2.53 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+010  hours   (8.097E+008 days)
    Half-Life from Model Lake :  2.12E+011  hours   (8.833E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.18  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  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       7.7e-007        2.31         1000       
   Water     15.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  0.136           8.1e+003     0          
     Persistence Time: 1.66e+003 hr




                    

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