ChemSpider 2D Image | DNQX | C8H4N4O6

DNQX

  • Molecular FormulaC8H4N4O6
  • Average mass252.141 Da
  • Monoisotopic mass252.013077 Da
  • ChemSpider ID3123097

More details:






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

2,3-Quinoxalinedione, 1,4-dihydro-6,7-dinitro- [ACD/Index Name]
2379-57-9 [RN]
6,7-Dinitro-1,4-dihydro-2,3-chinoxalindion [German] [ACD/IUPAC Name]
6,7-Dinitro-1,4-dihydro-2,3-quinoxalinedione [ACD/IUPAC Name]
6,7-Dinitro-1,4-dihydro-2,3-quinoxalinedione [French] [ACD/IUPAC Name]
6,7-Dinitro-1,4-dihydroquinoxaline-2,3-dione
6,7-Dinitroquinoxaline-2,3(1H,4H)-dione
6,7-dinitroquinoxaline-2,3-diol
DNQX
MFCD00069257 [MDL number]
More...

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

62T278S1MX [DBID]
FG-9041 [DBID]
AE-641/00586054 [DBID]
D0540_SIGMA [DBID]
EU-0100345 [DBID]
FG 9041 [DBID]
Lopac-D-0540 [DBID]
NCGC00015319-01 [DBID]
NCGC00024490-01 [DBID]
Tocris-0189 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      5 Axon Medchem 1201
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 1201
      no pictogram Axon Medchem 1201
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 1201
      Warning Axon Medchem 1201
    • Bio Activity:

      <p>DNQX is a selective and competitive AMPA and kainate receptor antagonist. DNQX allso acts as partial AMPA agonist in the presence of &gamma;2 transmembrane AMPA receptor regulatory proteins (TARP) subunit.</p> <p>DNQX is also a neuroleptic agent that displays pro-oxidant activity.</p> <p>Water soluble <a href=dnqx-disodium-salt.html title=DNQX disodium salt | Hello Bio target=_self>DNQX disodium</a> is also available.</p> Hello Bio HB0261
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio HB0261
      Glutamate (Ionotropic) Receptors Tocris Bioscience 189
      Ion Channels Tocris Bioscience 189
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/AMPA Hello Bio HB0261
      Ion channels/Ligand-gated ion channel/Ionotropic glutamate receptors/Kainate Hello Bio HB0261
      Ligand-gated Ion Channels Tocris Bioscience 189
      Selective non-NMDA antagonist Tocris Bioscience 0189, 189
      Selective non-NMDA receptor antagonist. DNQX disodium salt (Cat. No. 2312) also available. Tocris Bioscience 0189, 189
      Selective non-NMDA receptor antagonist. Water-soluble Salt also available. Tocris Bioscience 189
      Selective, competitive AMPA / kainate receptor antagonist Hello Bio HB0261

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: 1.665
Molar Refractivity: 53.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 1.13
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.81
ACD/KOC (pH 5.5): 53.10
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.20
ACD/KOC (pH 7.4): 35.30
Polar Surface Area: 150 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 79.8±3.0 dyne/cm
Molar Volume: 145.0±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) =  -0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  509.5
       log Kow used: -0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  844.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.43E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.393E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.05  (KowWin est)
  Log Kaw used:  -13.853  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.803
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4377
   Biowin2 (Non-Linear Model)     :   0.4486
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1944  (months      )
   Biowin4 (Primary Survey Model) :   3.6781  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1435
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9187
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 13.803
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  15.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7632 E-12 cm3/molecule-sec
      Half-Life =    14.015 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (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: -0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.43E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.71E+012  hours   (1.129E+011 days)
    Half-Life from Model Lake : 2.957E+013  hours   (1.232E+012 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       1.59e-006       336          1000       
   Water     48.9            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.0958          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement