ChemSpider 2D Image | Ethyl 3-hydroxyquinoxaline-2-carboxylate | C11H10N2O3

Ethyl 3-hydroxyquinoxaline-2-carboxylate

  • Molecular FormulaC11H10N2O3
  • Average mass218.209 Da
  • Monoisotopic mass218.069138 Da
  • ChemSpider ID217679

More details:

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

2-Quinoxalinecarboxylic acid, 3,4-dihydro-3-oxo-, ethyl ester [ACD/Index Name]
36818-07-2 [RN]
3-Oxo-3,4-dihydro-2-quinoxalinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 3-hydroxyquinoxaline-2-carboxylate
Ethyl 3-oxo-3,4-dihydro-2-quinoxalinecarboxylate [ACD/IUPAC Name]
Ethyl 3-oxo-3,4-dihydroquinoxaline-2-carboxylate
Ethyl-3-oxo-3,4-dihydro-2-chinoxalincarboxylat [German] [ACD/IUPAC Name]
MFCD00459589 [MDL number]
[36818-07-2] [RN]
3,4-Dihydro-3-oxo-2-quinoxalinecarboxylic acid

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

BIM-0008324.P001 [DBID]
CBDivE_006184 [DBID]
CBMicro_008493 [DBID]
MFCD00054595 [DBID]
NCIOpen2_002913 [DBID]
NSC65995 [DBID]
ZINC00190543 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.622
    Molar Refractivity: 57.2±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 5.30
    ACD/KOC (pH 5.5): 114.89
    ACD/LogD (pH 7.4): 1.25
    ACD/BCF (pH 7.4): 5.18
    ACD/KOC (pH 7.4): 112.18
    Polar Surface Area: 68 Å2
    Polarizability: 22.7±0.5 10-24cm3
    Surface Tension: 50.2±7.0 dyne/cm
    Molar Volume: 162.3±7.0 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) =  0.70
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  400.84  (Adapted Stein & Brown method)
        Melting Pt (deg C):  166.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.78E-007  (Modified Grain method)
        Subcooled liquid VP: 7.93E-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):  8959
           log Kow used: 0.70 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2197.1 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.92E-011  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.909E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.70  (KowWin est)
      Log Kaw used:  -8.923  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.623
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.0280
       Biowin2 (Non-Linear Model)     :   0.9987
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8029  (weeks       )
       Biowin4 (Primary Survey Model) :   3.9673  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.6160
       Biowin6 (MITI Non-Linear Model):   0.6195
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0048
     Ready Biodegradability Prediction:   YES
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  0.00106 Pa (7.93E-006 mm Hg)
      Log Koa (Koawin est  ): 9.623
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.00284 
           Octanol/air (Koa) model:  0.00103 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.093 
           Mackay model           :  0.185 
           Octanol/air (Koa) model:  0.0762 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  15.2824 E-12 cm3/molecule-sec
          Half-Life =     0.700 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     8.399 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  67.76
          Log Koc:  1.831 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
      Kb Half-Life at pH 8:       3.759  years  
      Kb Half-Life at pH 7:      37.592  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.70 (estimated)
     Volatilization from Water:
        Henry LC:  2.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 2.962E+007  hours   (1.234E+006 days)
        Half-Life from Model Lake : 3.231E+008  hours   (1.346E+007 days)
     Removal In Wastewater Treatment:
        Total removal:               1.87  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.000755        16.8         1000       
       Water     36.6            360          1000       
       Soil      63.4            720          1000       
       Sediment  0.0701          3.24e+003    0          
         Persistence Time: 595 hr

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