ChemSpider 2D Image | 2,4,6-Trinitrotoluene | C7H5N3O6

2,4,6-Trinitrotoluene

  • Molecular FormulaC7H5N3O6
  • Average mass227.131 Da
  • Monoisotopic mass227.017838 Da
  • ChemSpider ID8073

More details:



Featured data source



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

118-96-7 [RN]
1-methyl-2,4,6-trinitrobenzene
2,4,6-TNT
2,4,6-Trinitrotoluene [Wiki]
2,4,6-Trinitrotoluol [German]
204-289-6 [EINECS]
2-Methyl-1,3,5-trinitrobenzene [ACD/IUPAC Name]
2-Méthyl-1,3,5-trinitrobenzène [French] [ACD/IUPAC Name]
2-Methyl-1,3,5-trinitrobenzol [German] [ACD/IUPAC Name]
a-Trinitrotoluol
More...

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

CHEBI:46053 [DBID]
c0439 [DBID]
CCRIS 1299 [DBID]
CHEBI:19337 [DBID]
HSDB 1146 [DBID]
NCI-C56155 [DBID]
NSC 36949 [DBID]
NSC36949 [DBID]
UN0209 [DBID]
UN1356 [DBID]
  • 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      yellow crystals Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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 Oxford University Chemical Safety Data (No longer updated) More details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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