Cyclotrimethylenetrinitramine C3H6N6O6 structure

C3H6N6O6 structure
Molecular Formula C3H6N6O6
Average mass 222.116 Da
Density 1.9±0.1 g/cm3
Boiling Point 747.0±50.0 °C at 760 mmHg
Flash Point 405.6±30.1 °C
Molar Refractivity 43.7±0.4 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 106.7±5.0 dyne/cm
Molar Volume 117.0±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White, crystalline powder. [Note: A powerful high explosive.] NIOSH XY9450000
    • Stability:

      Unstable. Explosive. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, adequate ventilation. The explosive hazardposed by this chemical probably presents a more significant hazard than other risks to health from its handling; it should not be hand
      led by untrained workers. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XY9450000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH XY9450000
    • Symptoms:

      Irritation eyes, skin; headache, irritability, lassitude (weakness, exhaustion), tremor, nausea, dizziness, vomiting, insomnia, convulsions NIOSH XY9450000
    • Target Organs:

      Eyes, skin, central nervous system NIOSH XY9450000
    • Incompatibility:

      Strong oxidizers, combustible materials, heat [Note: Detonates on contact with mercury fulminate.] NIOSH XY9450000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH XY9450000
    • Exposure Limits:

      NIOSH REL : TWA 1.5 mg/m 3 ST 3 mg/m 3 [skin] OSHA PEL ?: none NIOSH XY9450000
  • Gas Chromatography
    • Retention Index (Kovats):

      1906 (estimated with error: 83) NIST Spectra mainlib_10539
      1870 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; CAS no: 121824; Active phase: Methyl Silicone; Data type: Kovats RI; Authors: Staples, E.J., Ultrahigh-speed chromatography and virtual chemical sensors for detecting explosives and chemical warfare agents, IEEE Sens. J., 5(4), 2005, 622-631.) NIST Spectra nist ri
      1859.01 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 121824; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
      1891.47 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 140 C; CAS no: 121824; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1870 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 121824; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Staples, E.J., Analysis of odors from explosives using an electronic nose, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1914.09 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 121824; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri
      1914.76 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 300 C; CAS no: 121824; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hobbs, J.R.; Conde, E.P., Gas chromatographic retention indices of explosives and nitro-compounds, in Advances in Analysis and Detection of Explosives: Proceedings of the 4th International Symposium on Analysis of Detection of Explosives, September 7-10, 1992, Jerusalem Israel, J. Yinon, ed(s), Kluwer Academic Publishers, Netherlands, 1992, 153-164.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 747.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 105.1±3.0 kJ/mol
Flash Point: 405.6±30.1 °C
Index of Refraction: 1.669
Molar Refractivity: 43.7±0.4 cm3
#H bond acceptors: 12
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -2.19
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.28
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.28
Polar Surface Area: 147 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 106.7±5.0 dyne/cm
Molar Volume: 117.0±5.0 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) = -4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 570.59 (Adapted Stein & Brown method)
 Melting Pt (deg C): 245.57 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.98E-015 (Modified Grain method)
 Subcooled liquid VP: 1.23E-012 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): 1e+006
 log Kow used: -4.70 (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:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.24E-018 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.462E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -4.70 (KowWin est)
 Log Kaw used: -15.761 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.061
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.1168
 Biowin2 (Non-Linear Model) : 0.0317
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3210 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5443 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.1063
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0383
 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): 1.64E-010 Pa (1.23E-012 mm Hg)
 Log Koa (Koawin est ): 11.061
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.83E+004 
 Octanol/air (Koa) model: 0.0282 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 0.693 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 244.9450 E-12 cm3/molecule-sec
 Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.524 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 : 195.4
 Log Koc: 2.291 

 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: -4.70 (estimated)

 Volatilization from Water:
 Henry LC: 4.24E-018 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.063E+014 hours (8.594E+012 days)
 Half-Life from Model Lake : 2.25E+015 hours (9.376E+013 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 7.07e-005 1.05 1000 
 Water 46.5 900 1000 
 Soil 53.4 1.8e+003 1000 
 Sediment 0.0892 8.1e+003 0 
 Persistence Time: 972 hr




 

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