2,4,6-Trinitrotoluene C7H5N3O6 structure

C7H5N3O6 structure
Molecular Formula C7H5N3O6
Average mass 227.131 Da
Density 1.6±0.1 g/cm3
Boiling Point 339.2±37.0 °C at 760 mmHg
Flash Point 167.1±19.3 °C
Molar Refractivity 50.7±0.3 cm3
Polarizability 20.1±0.5 10-24cm3
Surface Tension 72.0±3.0 dyne/cm
Molar Volume 141.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to pale-yellow, odorless solid or crushed flakes. NIOSH XU0175000
      yellow crystals Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Unstable. Risk of explosion if heated or struck. Reacts violently – potentially explosively – withreducing agents. Reacts with heavy metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, adequate ventilation. Suitable protectionagainst explosion. Ensure a full risk assessment is prepared before work starts. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH XU0175000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH XU0175000
    • Symptoms:

      Irritation skin, mucous membrane; liver damage, jaundice; cyanosis; sneezing; cough, sore throat; peripheral neuropathy, muscle pain; kidney damage; cataract; sensitization dermatitis; leukocytosis (i
      ncreased blood leukocytes); anemia; cardiac irregularities NIOSH XU0175000
    • Target Organs:

      Eyes, skin, respiratory system, blood, liver, cardiovascular system, central nervous system, kidneys NIOSH XU0175000
    • Incompatibility:

      Strong oxidizers, ammonia, strong alkalis, combustible materials, heat [Note: Rapid heating will result in detonation.] NIOSH XU0175000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated/Daily Remove: When wet or contaminated Change: Daily NIOSH XU0175000
    • Exposure Limits:

      NIOSH REL : TWA 0.5 mg/m 3 [skin] OSHA PEL ?: TWA 1.5 mg/m 3 [skin] NIOSH XU0175000
  • Gas Chromatography
    • Retention Index (Kovats):

      1980 (estimated with error: 83) NIST Spectra mainlib_242273, replib_57850, replib_79713
      1704 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column type: Capillary; CAS no: 118967; 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
      1693 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 118967; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri
      1707.07 (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: 118967; 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
      1714.08 (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: 118967; 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 (Lee):

      287.66 (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: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 118967; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1704 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 118967; 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
      1709 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 118967; 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):

      1708.67 (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: 118967; 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
      1717.67 (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: 118967; 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: 1.6±0.1 g/cm3
Boiling Point: 339.2±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.0±3.0 kJ/mol
Flash Point: 167.1±19.3 °C
Index of Refraction: 1.637
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.68
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.41
ACD/KOC (pH 5.5): 223.21
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.41
ACD/KOC (pH 7.4): 223.21
Polar Surface Area: 137 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 141.2±3.0 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) = -0.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 524.34 (Adapted Stein & Brown method)
 Melting Pt (deg C): 223.97 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.48E-013 (Modified Grain method)
 Subcooled liquid VP: 3.35E-011 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): 1.906e+004
 log Kow used: -0.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 261.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.01E-019 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 3.906E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.21 (KowWin est)
 Log Kaw used: -17.384 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.174
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0835
 Biowin2 (Non-Linear Model) : 0.0093
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2810 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2333 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.2931
 Biowin6 (MITI Non-Linear Model): 0.0003
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5924
 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): 4.47E-009 Pa (3.35E-011 mm Hg)
 Log Koa (Koawin est ): 17.174
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 672 
 Octanol/air (Koa) model: 3.66E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1 
 Mackay model : 1 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1399 E-12 cm3/molecule-sec
 Half-Life = 76.454 Days (12-hr day; 1.5E6 OH/cm3)
 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 : 306.5
 Log Koc: 2.486 

 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: -0.21 (estimated)

 Volatilization from Water:
 Henry LC: 1.01E-019 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 8.756E+015 hours (3.648E+014 days)
 Half-Life from Model Lake : 9.552E+016 hours (3.98E+015 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 5.51e-008 1.83e+003 1000 
 Water 46 900 1000 
 Soil 53.9 1.8e+003 1000 
 Sediment 0.0889 8.1e+003 0 
 Persistence Time: 978 hr




 

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