ChemSpider 2D Image | 2,3-Dihydroxy-7-nitroquinoxaline-6-carbonitrile | C9H4N4O4

2,3-Dihydroxy-7-nitroquinoxaline-6-carbonitrile

  • Molecular FormulaC9H4N4O4
  • Average mass232.152 Da
  • Monoisotopic mass232.023254 Da
  • ChemSpider ID2951930

More details:






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

2,3-Dihydroxy-7-nitroquinoxaline-6-carbonitrile
6-Quinoxalinecarbonitrile, 1,2,3,4-tetrahydro-7-nitro-2,3-dioxo- [ACD/Index Name]
7-Nitro-2,3-dioxo-1,2,3,4-tetrahydro-6-chinoxalincarbonitril [German] [ACD/IUPAC Name]
7-Nitro-2,3-dioxo-1,2,3,4-tetrahydro-6-quinoxalinecarbonitrile [ACD/IUPAC Name]
7-Nitro-2,3-dioxo-1,2,3,4-tétrahydro-6-quinoxalinecarbonitrile [French] [ACD/IUPAC Name]
7-Nitro-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carbonitrile
[3H]CNQX
[115066-14-3]
1,2,3,4-tetrahydro-7-nitro-2,3-dioxo-6-quinoxalinecarbonitrile
1,4-dihydro-2,3-dihydroxy-7-nitro-6-quinoxalinecarbonitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AE-641/00585012 [DBID]
C127_SIGMA [DBID]
C13668 [DBID]
NCGC00024491-01 [DBID]
Tocris-0190 [DBID]
ZINC00003668 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1200
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1200
      Irritant SynQuest 4H55-1-U7, 58869
      no pictogram Axon Medchem 1200
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1200
      Warning Axon Medchem 1200
    • Bio Activity:

      Glutamate (Ionotropic) Receptors Tocris Bioscience 190
      Ion Channels Tocris Bioscience 190
      Ligand-gated Ion Channels Tocris Bioscience 190
      Potent AMPA/kainate antagonist Tocris Bioscience 0190
      Potent AMPA/kainate receptor antagonist. Also antagonist at glycine modulatory site on NMDA receptor complex. CNQX disodium salt (Cat. No. 1045) also available. Tocris Bioscience 190, 0190

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.699
Molar Refractivity: 52.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 33.68
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 25.12
Polar Surface Area: 128 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 97.4±5.0 dyne/cm
Molar Volume: 135.0±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) =  -0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-011  (Modified Grain method)
    Subcooled liquid VP: 5.67E-009 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):  606.7
       log Kow used: -0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  570.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.39E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.044E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -13.465  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.145
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0593
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3257  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1752
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7046
 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):  7.56E-007 Pa (5.67E-009 mm Hg)
  Log Koa (Koawin est  ): 13.145
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.97 
       Octanol/air (Koa) model:  3.43 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1434 E-12 cm3/molecule-sec
      Half-Life =     9.355 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   112.259 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (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: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  8.39E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.063E+012  hours   (4.43E+010 days)
    Half-Life from Model Lake :  1.16E+013  hours   (4.833E+011 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       2.73e-006       225          1000       
   Water     46.1            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.0889          8.1e+003     0          
     Persistence Time: 977 hr




                    

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