ChemSpider 2D Image | 3,4-dinitrotoluene | C7H6N2O4

3,4-dinitrotoluene

  • Molecular FormulaC7H6N2O4
  • Average mass182.133 Da
  • Monoisotopic mass182.032761 Da
  • ChemSpider ID11390

More details:

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

3,4-dinitrotoluene
210-222-1 [EINECS]
4-Methyl-1,2-dinitrobenzene [ACD/IUPAC Name]
4-Méthyl-1,2-dinitrobenzène [French] [ACD/IUPAC Name]
4-Methyl-1,2-dinitrobenzol [German] [ACD/IUPAC Name]
610-39-9 [RN]
Benzene, 4-methyl-1,2-dinitro- [ACD/Index Name]
dinitrotoluene [Wiki]
V6PS4L6ZHT
"3,4-DINITROTOLUENE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

101397_ALDRICH [DBID]
148121_ALDRICH [DBID]
42290_FLUKA [DBID]
45969_RIEDEL [DBID]
AI3-15342 [DBID]
C11006 [DBID]
CCRIS 268 [DBID]
CCRIS 2839 [DBID]
CCRIS 8704 [DBID]
CHEBI:920 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous

    • Safety:

      HARMFUL TO THE ENVIRONMENT / TOXIC Alfa Aesar B25435

    • Chemical Class:

      A dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but di; ssolves in most organic solvents. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:142285
      A dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic so lvents. ChEBI CHEBI:142285
  • Gas Chromatography

    • Retention Index (Kovats):

      1585 (estimated with error: 83) NIST Spectra mainlib_118740, replib_7685, replib_231413
      1574 (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: 610399; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 350.8±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.2±3.0 kJ/mol
Flash Point: 184.1±15.1 °C
Index of Refraction: 1.598
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.30
ACD/LogD (pH 5.5): 2.15
ACD/BCF (pH 5.5): 25.18
ACD/KOC (pH 5.5): 350.37
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 25.18
ACD/KOC (pH 7.4): 350.37
Polar Surface Area: 92 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 129.4±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) =  -0.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.52E-011  (Modified Grain method)
    Subcooled liquid VP: 1.67E-009 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):  2.273e+004
       log Kow used: -0.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  521.15 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.56E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.02  (KowWin est)
  Log Kaw used:  -14.980  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4100
   Biowin2 (Non-Linear Model)     :   0.1790
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5500  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4066  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0365
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4737
 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):  2.23E-007 Pa (1.67E-009 mm Hg)
  Log Koa (Koawin est  ): 14.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.5 
       Octanol/air (Koa) model:  224 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2720 E-12 cm3/molecule-sec
      Half-Life =    39.322 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  260.4
      Log Koc:  2.416 

 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: -0.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.095E+013  hours   (1.29E+012 days)
    Half-Life from Model Lake : 3.376E+014  hours   (1.407E+013 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       2.48e-007       944          1000       
   Water     45.8            900          1000       
   Soil      54.1            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 981 hr

Click to predict properties on the Chemicalize site


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