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Search term: MF = 'C_{10}H_{8}N_{2}O_{3}'
ChemSpider 2D Image | 4-Methyl-3-oxo-3,4-dihydro-2-quinoxalinecarboxylic acid | C10H8N2O3

4-Methyl-3-oxo-3,4-dihydro-2-quinoxalinecarboxylic acid

  • Molecular FormulaC10H8N2O3
  • Average mass204.182 Da
  • Monoisotopic mass204.053497 Da
  • ChemSpider ID15511321

More details:

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

18559-42-7 [RN]
2-Quinoxalinecarboxylic acid, 3,4-dihydro-4-methyl-3-oxo- [ACD/Index Name]
4-Methyl-3-oxo-3,4-dihydro-2-chinoxalincarbonsäure [German] [ACD/IUPAC Name]
4-Methyl-3-oxo-3,4-dihydro-2-quinoxalinecarboxylic acid [ACD/IUPAC Name]
4-methyl-3-oxo-3,4-dihydroquinoxaline-2-carboxylic acid
Acide 4-méthyl-3-oxo-3,4-dihydro-2-quinoxalinecarboxylique [French] [ACD/IUPAC Name]
MFCD09039438 [MDL number]
[18559-42-7] [RN]
4-Methyl-3-oxo-3,4-dihydro-quinoxaline-2-carboxylic acid
4-methyl-3-oxo-4-hydroquinoxaline-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

GSK1014802 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 412.0±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 70.1±3.0 kJ/mol
    Flash Point: 202.9±24.0 °C
    Index of Refraction: 1.662
    Molar Refractivity: 52.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.04
    ACD/LogD (pH 5.5): -3.23
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 70 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 57.7±7.0 dyne/cm
    Molar Volume: 143.0±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) =  -0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.7E-007  (Modified Grain method)
    Subcooled liquid VP: 7.76E-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):  3366
       log Kow used: -0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3883e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (KowWin est)
  Log Kaw used:  -10.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9332
   Biowin2 (Non-Linear Model)     :   0.9690
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0583  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1441  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4458
   Biowin6 (MITI Non-Linear Model):   0.2997
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0063
 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):  0.00103 Pa (7.76E-006 mm Hg)
  Log Koa (Koawin est  ): 9.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0029 
       Octanol/air (Koa) model:  0.00239 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0948 
       Mackay model           :  0.188 
       Octanol/air (Koa) model:  0.161 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6983 E-12 cm3/molecule-sec
      Half-Life =     0.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.732 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.142 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.25 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.934E+008  hours   (2.472E+007 days)
    Half-Life from Model Lake : 6.473E+009  hours   (2.697E+008 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       3.75e-005       17.5         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

    Click to predict properties on the Chemicalize site


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