ChemSpider 2D Image | 3,4-Dihydro-γ,3-dioxo-1(2H)-quinoxalinebutanoic acid | C12H12N2O4

3,4-Dihydro-γ,3-dioxo-1(2H)-quinoxalinebutanoic acid

  • Molecular FormulaC12H12N2O4
  • Average mass248.235 Da
  • Monoisotopic mass248.079712 Da
  • ChemSpider ID2398439

More details:

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

1(2H)-Quinoxalinebutanoic acid, 3,4-dihydro-γ,3-dioxo- [ACD/Index Name]
3,4-Dihydro-γ,3-dioxo-1(2H)-quinoxalinebutanoic acid
462068-46-8 [RN]
4-Oxo-4-(3-oxo-3,4-dihydro-1(2H)-chinoxalinyl)butansäure [German] [ACD/IUPAC Name]
4-Oxo-4-(3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)butanoic acid [ACD/IUPAC Name]
4-oxo-4-(3-oxo-3,4-dihydroquinoxalin-1(2H)-yl)butanoic acid
Acide 4-oxo-4-(3-oxo-3,4-dihydro-1(2H)-quinoxalinyl)butanoïque [French] [ACD/IUPAC Name]
[462068-46-8] [RN]
4-oxo-4-(3-oxo(1,2,4-trihydroquinoxalinyl))butanoic acid
4-oxo-4-(3-oxo-1,2,3,4-tetrahydroquinoxalin-1-yl)butanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02737889 [DBID]
BAS 03247171 [DBID]
TimTec1_008165 [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: 630.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 98.1±3.0 kJ/mol
    Flash Point: 335.2±30.1 °C
    Index of Refraction: 1.597
    Molar Refractivity: 60.9±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: -0.06
    ACD/LogD (pH 5.5): -1.08
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.68
    ACD/LogD (pH 7.4): -2.87
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 87 Å2
    Polarizability: 24.1±0.5 10-24cm3
    Surface Tension: 61.2±3.0 dyne/cm
    Molar Volume: 178.7±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) =  -0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  492.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.83E-010  (Modified Grain method)
    Subcooled liquid VP: 4.32E-008 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):  5998
       log Kow used: -0.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  89691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.630E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.82  (KowWin est)
  Log Kaw used:  -12.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1224
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9068  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2860  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5595
   Biowin6 (MITI Non-Linear Model):   0.4605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5626
 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):  5.76E-006 Pa (4.32E-008 mm Hg)
  Log Koa (Koawin est  ): 11.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.521 
       Octanol/air (Koa) model:  0.0605 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.95 
       Mackay model           :  0.977 
       Octanol/air (Koa) model:  0.829 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.4809 E-12 cm3/molecule-sec
      Half-Life =     0.793 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.963 (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: -0.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.5E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.15E+010  hours   (2.562E+009 days)
    Half-Life from Model Lake : 6.709E+011  hours   (2.795E+010 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       1.03e-005       19           1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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