ChemSpider 2D Image | ODQ | C9H5N3O2

ODQ

  • Molecular FormulaC9H5N3O2
  • Average mass187.155 Da
  • Monoisotopic mass187.038177 Da
  • ChemSpider ID1412

More details:






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

[1,2,4]Oxadiazolo[4,3-a]chinoxalin-1-on [German] [ACD/IUPAC Name]
[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one [ACD/IUPAC Name]
[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one [French] [ACD/IUPAC Name]
1H-(1,2,4)OXADIAZOLO-(4,3,A)QUINOXALIN-1-ONE
1H-(1,2,4)oxadiazolo(4,3-a)quinoxalin-1-one
1H-[1,2,4]Oxadiazolo[4,3-a]quinoxalin-1-one [ACD/Index Name]
41443-28-1 [RN]
MFCD00792620 [MDL number]
ODQ
T B566 BNVON HNJ [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

S57V2NMV38 [DBID]
EU-0100953 [DBID]
Lopac-O-3636 [DBID]
NCGC00015770-01 [DBID]
NCGC00024841-01 [DBID]
nchembio821-comp4 [DBID]
NNC07-9008 [DBID]
O3636_SIGMA [DBID]
RO0913150 [DBID]
Tocris-0880 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A member of the class of oxadiazoloquinoxalines that is 1<element>H</element>-[1,2,4]oxadiazolo[4,3-<ital>a</ital>]quinoxaline substituted at position 1 by an oxo group. ChEBI CHEBI:91215
    • Bio Activity:

      A potent and selective inhibitor of NO-sensitive guanylyl cyclase. Tocris Bioscience 0880, 880
      Biochemicals & small molecules/Antagonists & inhibitors Hello Bio [HB2900]
      Cell Biology Tocris Bioscience 880
      Enzymes/Cyclase/Guanylyl cyclase Hello Bio [HB2900]
      Nitric Oxide Signaling Tocris Bioscience 880
      Other Nitric Oxide Tocris Bioscience 880
      Potent, selective guanylyl cyclase inhibitor Hello Bio [HB2900]
      Potent, selective guanylyl cyclase inhibitor (IC<sub>50</sub> = ~20 nM). Shows anxiolytic and anti-tumour actions. Also shows potential memory disturbing effects. Hello Bio [HB2900]
      Selective inhibitor of NO-sensitive guanylyl cyclase Tocris Bioscience 0880, 880
      Signal Transduction Tocris Bioscience 880

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

Density: 1.6±0.1 g/cm3
Boiling Point: 321.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.3±3.0 kJ/mol
Flash Point: 148.1±23.2 °C
Index of Refraction: 1.781
Molar Refractivity: 48.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.28
ACD/LogD (pH 5.5): 1.09
ACD/BCF (pH 5.5): 3.94
ACD/KOC (pH 5.5): 92.81
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 3.94
ACD/KOC (pH 7.4): 92.81
Polar Surface Area: 54 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 70.6±7.0 dyne/cm
Molar Volume: 115.9±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) =  2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  355.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.52E-006  (Modified Grain method)
    Subcooled liquid VP: 9.7E-005 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):  895.2
       log Kow used: 2.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  116.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.05  (KowWin est)
  Log Kaw used:  -6.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6584
   Biowin2 (Non-Linear Model)     :   0.5869
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7856  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5777  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2007
   Biowin6 (MITI Non-Linear Model):   0.0740
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4938
 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):  0.0129 Pa (9.7E-005 mm Hg)
  Log Koa (Koawin est  ): 8.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000232 
       Octanol/air (Koa) model:  2.76E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00831 
       Mackay model           :  0.0182 
       Octanol/air (Koa) model:  0.0022 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0069 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.019 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.18
      Log Koc:  1.450 

 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 = 0.881 (BCF = 7.608)
       log Kow used: 2.05 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.283E+004  hours   (1368 days)
    Half-Life from Model Lake : 3.582E+005  hours   (1.493E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.20  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       0.352           16           1000       
   Water     24.3            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.0908          3.24e+003    0          
     Persistence Time: 616 hr




                    

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