ChemSpider 2D Image | 2-Ethoxycarbonyl-3-methylquinoxaline 1,4-dioxide | C12H12N2O4

2-Ethoxycarbonyl-3-methylquinoxaline 1,4-dioxide

  • Molecular FormulaC12H12N2O4
  • Average mass248.235 Da
  • Monoisotopic mass248.079712 Da
  • ChemSpider ID358059

More details:

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

13297-18-2 [RN]
2-(Ethoxycarbonyl)-3-methyl-1-oxochinoxalin-1-ium-4(1H)-olat [German] [ACD/IUPAC Name]
2-(Ethoxycarbonyl)-3-methyl-1-oxoquinoxalin-1-ium-4(1H)-olate [ACD/IUPAC Name]
2-(Éthoxycarbonyl)-3-méthyl-1-oxoquinoxalin-1-ium-4(1H)-olate [French] [ACD/IUPAC Name]
2-Ethoxycarbonyl-3-methylquinoxaline 1,4-dioxide
2-methyl-3-ethoxycarbonylquinoxaline, 1,4-dioxide
3-(ethoxycarbonyl)-2-methylquinoxaline-1,4-diium-1,4-bis(olate)
ethyl 3-methylquinoxaline-2-carboxylate 1,4-dioxide
MFCD00203981 [MDL number]
Quinoxalinium, 2-(ethoxycarbonyl)-1,4-dihydro-4-hydroxy-3-methyl-1-oxo-, inner salt [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS101489 [DBID]
AIDS-101489 [DBID]
CH-625 [DBID]
NSC720460 [DBID]
SDCCGMLS-0065364.P001 [DBID]
ZINC01663175 [DBID]

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

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations:
    ACD/LogP:
    ACD/LogD (pH 5.5):
    ACD/BCF (pH 5.5):
    ACD/KOC (pH 5.5):
    ACD/LogD (pH 7.4):
    ACD/BCF (pH 7.4):
    ACD/KOC (pH 7.4):
    Polar Surface Area: 73 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  550.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.82E-014  (Modified Grain method)
    Subcooled liquid VP: 5.33E-012 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):  1.979e+004
       log Kow used: 0.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3232.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.07E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.673E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.10  (KowWin est)
  Log Kaw used:  -15.539  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8031
   Biowin2 (Non-Linear Model)     :   0.9720
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7886  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3882
   Biowin6 (MITI Non-Linear Model):   0.2651
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0554
 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):  7.11E-010 Pa (5.33E-012 mm Hg)
  Log Koa (Koawin est  ): 15.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E+003 
       Octanol/air (Koa) model:  1.07E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.3123 E-12 cm3/molecule-sec
      Half-Life =     0.584 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.009 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  347.9
      Log Koc:  2.541 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.835E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.486  years  
  Kb Half-Life at pH 7:      24.859  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.10 (estimated)

 Volatilization from Water:
    Henry LC:  7.07E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.307E+014  hours   (5.448E+012 days)
    Half-Life from Model Lake : 1.426E+015  hours   (5.943E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.32e-005       6.77         1000       
   Water     38.3            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.071           3.24e+003    0          
     Persistence Time: 583 hr

    Click to predict properties on the Chemicalize site


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