ChemSpider 2D Image | Ethyl (2S)-2-ethoxy-1(2H)-quinolinecarboxylate | C14H17NO3

Ethyl (2S)-2-ethoxy-1(2H)-quinolinecarboxylate

  • Molecular FormulaC14H17NO3
  • Average mass247.290 Da
  • Monoisotopic mass247.120850 Da
  • ChemSpider ID599525

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-Éthoxy-1(2H)-quinoléinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
1(2H)-Quinolinecarboxylic acid, 2-ethoxy-, ethyl ester, (2S)- [ACD/Index Name]
Ethyl (2S)-2-ethoxy-1(2H)-quinolinecarboxylate [ACD/IUPAC Name]
Ethyl-(2S)-2-ethoxy-1(2H)-chinolincarboxylat [German] [ACD/IUPAC Name]
(2R)-2-ethoxy-2H-quinoline-1-carboxylic acid ethyl ester
240-418-2 [EINECS]
2-Ethoxy-1-ethoxycarbonyl-1,2-dihydroquinoline
ethyl (2R)-2-ethoxy-2H-quinoline-1-carboxylate
UNII-60O971AN19

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

ZINC00056462 [DBID]
ZINC00056463 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 355.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.1±3.0 kJ/mol
Flash Point: 169.0±27.9 °C
Index of Refraction: 1.565
Molar Refractivity: 69.1±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.12
ACD/KOC (pH 5.5): 773.39
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.12
ACD/KOC (pH 7.4): 773.39
Polar Surface Area: 39 Å2
Polarizability: 27.4±0.5 10-24cm3
Surface Tension: 45.3±5.0 dyne/cm
Molar Volume: 212.2±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00015  (Modified Grain method)
    MP  (exp database):  56.5 deg C
    Subcooled liquid VP: 0.000293 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):  11.42
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.92E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.274E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -5.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.596
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3620
   Biowin2 (Non-Linear Model)     :   0.0510
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5973  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6748  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0918
   Biowin6 (MITI Non-Linear Model):   0.0476
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0176
 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):  0.0391 Pa (0.000293 mm Hg)
  Log Koa (Koawin est  ): 9.596
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-005 
       Octanol/air (Koa) model:  0.000968 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00277 
       Mackay model           :  0.00611 
       Octanol/air (Koa) model:  0.0719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.6524 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.5
      Log Koc:  2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.504E-023  L/mol-sec
  Kb Half-Life at pH 8: 2.927E+020  years  
  Kb Half-Life at pH 7: 2.927E+021  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.304 (BCF = 201.2)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.92E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.872E+004  hours   (779.8 days)
    Half-Life from Model Lake : 2.043E+005  hours   (8512 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.0344          0.87         1000       
   Water     16.7            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  3.12            8.1e+003     0          
     Persistence Time: 1.13e+003 hr

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