ChemSpider 2D Image | Diethyl 5-ethylquinolinate | C13H17NO4

Diethyl 5-ethylquinolinate

  • Molecular FormulaC13H17NO4
  • Average mass251.278 Da
  • Monoisotopic mass251.115753 Da
  • ChemSpider ID9033217

More details:

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

105151-39-1 [RN]
2,3-Pyridinedicarboxylic acid, 5-ethyl-, diethyl ester [ACD/Index Name]
5-Éthyl-2,3-pyridinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
5-Ethyl-2,3-pyridinedicarboxylic acid diethyl ester
5-Ethylquinolinic acid diethyl ester
Diethyl 5-ethyl-2,3-pyridinedicarboxylate [ACD/IUPAC Name]
Diethyl 5-ethylpyridine-2,3-dicarboxylate
Diethyl 5-ethylquinolinate
Diethyl-5-ethyl-2,3-pyridindicarboxylat [German] [ACD/IUPAC Name]
T6NJ BVO2 CVO2 E2 [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 351.6±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.6±3.0 kJ/mol
    Flash Point: 166.4±27.9 °C
    Index of Refraction: 1.507
    Molar Refractivity: 66.7±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 2.18
    ACD/LogD (pH 5.5): 2.57
    ACD/BCF (pH 5.5): 52.61
    ACD/KOC (pH 5.5): 593.70
    ACD/LogD (pH 7.4): 2.57
    ACD/BCF (pH 7.4): 52.61
    ACD/KOC (pH 7.4): 593.70
    Polar Surface Area: 65 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 224.3±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) =  2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000448  (Modified Grain method)
    Subcooled liquid VP: 0.000737 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):  319.8
       log Kow used: 2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12871 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.56E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.632E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.18  (KowWin est)
  Log Kaw used:  -7.510  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.690
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8764
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6353  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8558  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6794
   Biowin6 (MITI Non-Linear Model):   0.6763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3215
 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):  0.0983 Pa (0.000737 mm Hg)
  Log Koa (Koawin est  ): 9.690
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.05E-005 
       Octanol/air (Koa) model:  0.0012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0011 
       Mackay model           :  0.00244 
       Octanol/air (Koa) model:  0.0877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4918 E-12 cm3/molecule-sec
      Half-Life =     2.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  394.8
      Log Koc:  2.596 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.551E-002  L/mol-sec
  Kb Half-Life at pH 8:     106.231  days   
  Kb Half-Life at pH 7:       2.908  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.979 (BCF = 9.523)
       log Kow used: 2.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.56E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.228E+006  hours   (5.115E+004 days)
    Half-Life from Model Lake : 1.339E+007  hours   (5.58E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.45  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.35  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       0.00681         57.1         1000       
   Water     20              900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  0.0977          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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