ChemSpider 2D Image | 7-Nitroindazole | C7H5N3O2

7-Nitroindazole

  • Molecular FormulaC7H5N3O2
  • Average mass163.133 Da
  • Monoisotopic mass163.038177 Da
  • ChemSpider ID1821

More details:






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

220-934-4 [EINECS]
2942-42-9 [RN]
2H-Indazole, 7-nitro- [ACD/Index Name]
7-Nitro-2H-indazol [German] [ACD/IUPAC Name]
7-Nitro-2H-indazole [ACD/IUPAC Name]
7-Nitro-2H-indazole [French] [ACD/IUPAC Name]
7-Nitroindazole [Wiki]
UX0N37CMVH
2h-indazole,7-nitro-
5-23-06-00189 [Beilstein]
More...

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

AIDS020326 [DBID]
AIDS-020326 [DBID]
BR-27869 [DBID]
BRN 0006809 [DBID]
BSPBio_003580 [DBID]
C080122 [DBID]
CCRIS 3309 [DBID]
CCRIS 4693 [DBID]
CHEMBL247378 [DBID]
EU-0100839 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Red Powder Novochemy [NC-06034]
    • Safety:

      20/21/36/37/39 Novochemy [NC-06034]
      26-36/37 Alfa Aesar L07970
      36/37/38 Novochemy [NC-06034]
      36/37/38-68 Alfa Aesar L07970
      60 40 LKT Labs [N3278]
      Danger Biosynth Q-102369
      GHS06; GHS08 Biosynth Q-102369
      GHS07; GHS09 Novochemy [NC-06034]
      H301 H319 H351 H360 LKT Labs [N3278]
      H301; H319; H351; H360 Biosynth Q-102369
      H332; H403 Novochemy [NC-06034]
      H341-H315-H319-H335 Alfa Aesar L07970
      IRRITANT Matrix Scientific 045648
      P201; P281; P301+P310; P305+P351+P338; P308+P313 Biosynth Q-102369
      P261-P280-P281-P305+P351+P338-P405-P501a Alfa Aesar L07970
      P309+P311; P211; P242 Novochemy [NC-06034]
      T LKT Labs [N3278]
      T,Xn Abblis Chemicals AB1001786
      Toxic/Carcinogenic/Teratogenic/Store at -20?C SynQuest 4H54-1-6N
      Toxic/Carcinogenic/Teratogenic/Store at -20°C SynQuest 4H54-1-6N
      UN 2811 6.1/PG 3 LKT Labs [N3278]
      Warning Alfa Aesar L07970
      Warning Novochemy [NC-06034]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar L07970
      Xn Novochemy [NC-06034]
    • Drug Status:

      experimental Microsource [01505342]
    • Compound Source:

      synthetic Microsource [01505342]
    • Bio Activity:

      Enzymes Tocris Bioscience 602
      NO Synthases Tocris Bioscience 602
      Non-selective NOS inhibitor Tocris Bioscience 0602, 602
      Reversible, competitive and non-selective NOS inhibitor. Monosodium salt 7-NINA (Cat. No. 0800) also available. Tocris Bioscience 0602, 602
      Reversible, competitive and non-selective NOS inhibitor. Monosodium Salt also available. Tocris Bioscience 602
      Synthases/Synthetases Tocris Bioscience 602
  • Gas Chromatography

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

Density: 1.5±0.1 g/cm3
Boiling Point: 211.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.7±3.0 kJ/mol
Flash Point: 81.5±22.6 °C
Index of Refraction: 1.741
Molar Refractivity: 43.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.80
ACD/KOC (pH 5.5): 203.67
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.80
ACD/KOC (pH 7.4): 203.62
Polar Surface Area: 75 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 80.5±3.0 dyne/cm
Molar Volume: 106.9±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) =  -1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-013  (Modified Grain method)
    Subcooled liquid VP: 9.1E-011 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):  6.262e+005
       log Kow used: -1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7930.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.93E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.787E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.15  (KowWin est)
  Log Kaw used:  -16.794  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.644
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6694
   Biowin2 (Non-Linear Model)     :   0.6633
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8364  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6109  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2474
   Biowin6 (MITI Non-Linear Model):   0.1858
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0167
 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):  1.21E-008 Pa (9.1E-011 mm Hg)
  Log Koa (Koawin est  ): 15.644
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  247 
       Octanol/air (Koa) model:  1.08E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6967 E-12 cm3/molecule-sec
      Half-Life =     1.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  544.4
      Log Koc:  2.736 

 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: -1.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.93E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.909E+015  hours   (7.953E+013 days)
    Half-Life from Model Lake : 2.082E+016  hours   (8.676E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.29e-007       33.4         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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