HOBT C6H5N3O structure

C6H5N3O structure
Molecular Formula C6H5N3O
Average mass 135.123 Da
Density 1.5±0.1 g/cm3
Boiling Point 344.6±25.0 °C at 760 mmHg
Flash Point 162.2±23.2 °C
Molar Refractivity 36.0±0.5 cm3
Polarizability 14.3±0.5 10-24cm3
Surface Tension 66.9±7.0 dyne/cm
Molar Volume 89.4±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white to light yellow powder Oxford University Chemical Safety Data (No longer updated) More details
      White to Off-white Crystalline Powder Novochemy
      [NC-11115]
    • Stability:

      Stable, but possible risk of explosion if heatedunder confinement. Flammable. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-11115]
      20/21/36/37/39 Novochemy
      [NC-11115]
      GHS07; GHS09 Novochemy
      [NC-11115]
      H332; H403 Novochemy
      [NC-11115]
      IRRITANT Matrix Scientific 063416
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-11115]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-11115]
      Xn Novochemy
      [NC-11115]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 344.6±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 162.2±23.2 °C
Index of Refraction: 1.739
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): 0.42
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.06
ACD/LogD (pH 7.4): 0.07
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.68
Polar Surface Area: 51 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 66.9±7.0 dyne/cm
Molar Volume: 89.4±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) = 0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 284.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 100.54 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.08E-005 (Modified Grain method)
 MP (exp database): 156-159 deg C
 Subcooled liquid VP: 0.00155 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): 7.071e+004
 log Kow used: 0.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : Incomplete
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.780E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6832
 Biowin2 (Non-Linear Model) : 0.7484
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9006 (weeks )
 Biowin4 (Primary Survey Model) : 3.6528 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3430
 Biowin6 (MITI Non-Linear Model): 0.2901
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4544
 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): 0.207 Pa (0.00155 mm Hg)
 Log Koa (): not available
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.45E-005 
 Octanol/air (Koa) model: not available
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000524 
 Mackay model : 0.00116 
 Octanol/air (Koa) model: not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.1400 E-12 cm3/molecule-sec
 Half-Life = 9.382 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 112.589 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1647
 Log Koc: 3.217 

 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: 0.11 (estimated)

 Volatilization from Water:
 Henry LC: 1.78E-010 atm-m3/mole (calculated from VP/WS)
 Half-Life from Model River: 3.823E+006 hours (1.593E+005 days)
 Half-Life from Model Lake : 4.171E+007 hours (1.738E+006 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 0.00417 225 1000 
 Water 38.3 360 1000 
 Soil 61.6 720 1000 
 Sediment 0.071 3.24e+003 0 
 Persistence Time: 583 hr




 

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