2-methyl-6-nitroindazole C8H7N3O2 structure

C8H7N3O2 structure
Molecular Formula C8H7N3O2
Average mass 177.160 Da
Density 1.4±0.1 g/cm3
Boiling Point 364.5±15.0 °C at 760 mmHg
Flash Point 174.2±20.4 °C
Molar Refractivity 46.8±0.5 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 59.7±7.0 dyne/cm
Molar Volume 124.3±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-00459]
    • Safety:

      20/21/22 Novochemy
      [NC-00459]
      20/21/36/37/39 Novochemy
      [NC-00459]
      GHS07; GHS09 Novochemy
      [NC-00459]
      H304; H403 Novochemy
      [NC-00459]
      IRRITANT Matrix Scientific 088007
      P332+P313; P305+P351+P338 Novochemy
      [NC-00459]
      R52/53 Novochemy
      [NC-00459]
      Warning Novochemy
      [NC-00459]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 364.5±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.7±3.0 kJ/mol
Flash Point: 174.2±20.4 °C
Index of Refraction: 1.677
Molar Refractivity: 46.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.84
ACD/KOC (pH 5.5): 228.22
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.84
ACD/KOC (pH 7.4): 228.22
Polar Surface Area: 64 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 59.7±7.0 dyne/cm
Molar Volume: 124.3±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) = -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 480.01 (Adapted Stein & Brown method)
 Melting Pt (deg C): 203.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 9.89E-012 (Modified Grain method)
 Subcooled liquid VP: 7.58E-010 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): 1.832e+005
 log Kow used: -0.60 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4108.2 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-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.266E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.60 (KowWin est)
 Log Kaw used: -15.465 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 14.865
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6627
 Biowin2 (Non-Linear Model) : 0.6174
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8054 (weeks )
 Biowin4 (Primary Survey Model) : 3.5907 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2061
 Biowin6 (MITI Non-Linear Model): 0.1344
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0629
 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): 1.01E-007 Pa (7.58E-010 mm Hg)
 Log Koa (Koawin est ): 14.865
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 29.7 
 Octanol/air (Koa) model: 180 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.999 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.8327 E-12 cm3/molecule-sec
 Half-Life = 1.366 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.387 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 863.7
 Log Koc: 2.936 

 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: -0.60 (estimated)

 Volatilization from Water:
 Henry LC: 8.39E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.315E+013 hours (3.881E+012 days)
 Half-Life from Model Lake : 1.016E+015 hours (4.234E+013 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 3.1e-007 32.8 1000 
 Water 38.9 360 1000 
 Soil 61.1 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 580 hr




 

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