Triazabicyclodecene C7H13N3 structure

C7H13N3 structure
Molecular Formula C7H13N3
Average mass 139.198 Da
Density 1.3±0.1 g/cm3
Boiling Point 222.3±23.0 °C at 760 mmHg
Flash Point 88.3±22.6 °C
Molar Refractivity 39.8±0.5 cm3
Polarizability 15.8±0.5 10-24cm3
Surface Tension 50.6±7.0 dyne/cm
Molar Volume 108.2±7.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy
      [NC-41445]
    • Safety:

      20/21/27 Novochemy
      [NC-41445]
      20/21/36/37/39 Novochemy
      [NC-41445]
      GHS07; GHS14 Novochemy
      [NC-41445]
      H332; H403 Novochemy
      [NC-41445]
      P332+P313; P305+P351+P338 Novochemy
      [NC-41445]
      R52/53 Novochemy
      [NC-41445]
      Warning Novochemy
      [NC-41445]
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 222.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.9±3.0 kJ/mol
Flash Point: 88.3±22.6 °C
Index of Refraction: 1.656
Molar Refractivity: 39.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -1.08
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 28 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 108.2±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) = -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 329.16 (Adapted Stein & Brown method)
 Melting Pt (deg C): 105.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.62E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000409 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): 1.136e+005
 log Kow used: -0.15 (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:
 Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.86E-010 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.067E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.15 (KowWin est)
 Log Kaw used: -8.119 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.969
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6813
 Biowin2 (Non-Linear Model) : 0.7373
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8916 (weeks )
 Biowin4 (Primary Survey Model) : 3.6469 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4164
 Biowin6 (MITI Non-Linear Model): 0.4816
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1160
 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): 0.0545 Pa (0.000409 mm Hg)
 Log Koa (Koawin est ): 7.969
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.5E-005 
 Octanol/air (Koa) model: 2.29E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00198 
 Mackay model : 0.00438 
 Octanol/air (Koa) model: 0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 105.0270 E-12 cm3/molecule-sec
 Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.222 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00318 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 439.7
 Log Koc: 2.643 

 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: -0.15 (estimated)

 Volatilization from Water:
 Henry LC: 1.86E-010 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.714E+006 hours (1.547E+005 days)
 Half-Life from Model Lake : 4.051E+007 hours (1.688E+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 0.00432 2.44 1000 
 Water 38.7 360 1000 
 Soil 61.2 720 1000 
 Sediment 0.0713 3.24e+003 0 
 Persistence Time: 576 hr




 

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