ChemSpider 2D Image | Cyclotrimethylenetrinitramine | C3H6N6O6

Cyclotrimethylenetrinitramine

  • Molecular FormulaC3H6N6O6
  • Average mass222.116 Da
  • Monoisotopic mass222.034882 Da
  • ChemSpider ID8177

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Cyclotrimethylenetrinitramine [Wiki]
1,3,5-Triazine, hexahydro-1,3,5-trinitro- [ACD/Index Name]
1,3,5-Trinitro-1,3,5-triazinan [German] [ACD/IUPAC Name]
1,3,5-Trinitro-1,3,5-triazinane [ACD/IUPAC Name]
1,3,5-Trinitro-1,3,5-triazinane [French] [ACD/IUPAC Name]
121-82-4 [RN]
Cyclonite [Wiki]
Hexahydro-1,3,5-trinitro-1,3,5-triazin [German]
Hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX)
hexogen [Wiki]
More...

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

BRN 0288466 [DBID]
c0639 [DBID]
CHEBI:24556 [DBID]
HSDB 2079 [DBID]
KHP 281 [DBID]
NSC 312447 [DBID]
NSC312447 [DBID]
UN0072 [DBID]
UN0391 [DBID]
UN0483 [DBID]
  • 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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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