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]
204-500-1 [EINECS]
Cyclonite [Wiki]
Hexahydro-1,3,5-trinitro-1,3,5-triazin [German]
Hexahydro-1,3,5-trinitro-1,3,5-triazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W91SSV5831 [DBID]
BRN 0288466 [DBID]
c0639 [DBID]
CHEBI:24556 [DBID]
HSDB 2079 [DBID]
KHP 281 [DBID]
NSC 312447 [DBID]
NSC312447 [DBID]
PBXW 108(E) [DBID]
STOCK3S-23557 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

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

      Unstable. Explosive. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Amine; Explosive Agent; Nitrite; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D0092
    • 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. OU Chemical Safety Data (No longer updated) More details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
    • Chemical Class:

      An <element>N</element>-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial a nd military explosives. ChEBI CHEBI:24556
      An N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial a; nd military explo sives. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:24556
      An N-nitro compound that is 1,3,5-triazinane in which all three of the hydrogens attached to the nitrogens have been replaced by nitro groups. It is widely used in both industrial and military explosi ves. ChEBI CHEBI:24556
  • 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, version: 14.00

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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