ChemSpider 2D Image | 2,6-Toluene diisocyanate | C9H6N2O2

2,6-Toluene diisocyanate

  • Molecular FormulaC9H6N2O2
  • Average mass174.156 Da
  • Monoisotopic mass174.042923 Da
  • ChemSpider ID6773

More details:

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

2,6-Toluene diisocyanate
1,3-Diisocyanato-2-methylbenzene [ACD/IUPAC Name]
1,3-Diisocyanato-2-méthylbenzène [French] [ACD/IUPAC Name]
1,3-Diisocyanato-2-methylbenzol [German] [ACD/IUPAC Name]
2,6-Diisocyanato-1-methylbenzene
2,6-Diisocyanatotoluene
2,6-TDI
202-039-0 [EINECS]
2-Methyl-m-phenylene diisocyanate
78243HXH5O
More...

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

CHEBI:53557 [DBID]
223867_ALDRICH [DBID]
33493_RIEDEL [DBID]
89875_FLUKA [DBID]
BRN 2211546 [DBID]
CCRIS 3741 [DBID]
HSDB 5272 [DBID]
NCGC00091052-01 [DBID]
RCRA waste no. U223 [DBID]
UN 2078 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Reacts violently with water. Reacts very rapidly with compounds containingan active hydrogen, such as amines, alcohols and acids. Polymerizes rapidly in thepresence of base. Combustible. Incompatible with strong oxidizing agents. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Aromatic Hydrocarbon; Cyanide Compound; Pollutant; Volatile Isocyanate; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1668
      ORL-BWD LD50 100 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      23-36/37-45-61 Alfa Aesar L12745
      26-36/37/38-40-42/43-52/53 Alfa Aesar L12745
      6.1 Alfa Aesar L12745
      Danger Alfa Aesar L12745
      H330-H334-H351-H315-H319-H317-H335-H412 Alfa Aesar L12745
      HIGHLY TOXIC Alfa Aesar L12745
      P260-P280h-P273-P305+P351+P338-P304+P340-P310 Alfa Aesar L12745
      Safety glasses and gloves. Good ventilation is essentialwhen handling this material - do not breathe vapour anddo not use it in the open laboratory. OU Chemical Safety Data (No longer updated) More details

    • Chemical Class:

      A toluene <ital>meta</ital>-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. ChEBI CHEBI:53557
      A toluene meta-diisocyanate in which the isocyanato groups are at positions 2 and 6 relative to the methyl group on the benzene ring. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53557, CHEBI:53557

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

Density: 1.1±0.1 g/cm3
Boiling Point: 248.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.6±3.0 kJ/mol
Flash Point: 110.5±29.3 °C
Index of Refraction: 1.559
Molar Refractivity: 49.1±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.47
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 194.38
ACD/KOC (pH 5.5): 1512.96
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 194.38
ACD/KOC (pH 7.4): 1512.96
Polar Surface Area: 59 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 43.5±7.0 dyne/cm
Molar Volume: 152.0±7.0 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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0911  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  18.3 deg C
    VP  (exp database):  2.09E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  37.57
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.89 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.557E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -3.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7193
   Biowin2 (Non-Linear Model)     :   0.7526
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5279  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2601
   Biowin6 (MITI Non-Linear Model):   0.1377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  2.79 Pa (0.0209 mm Hg)
  Log Koa (Koawin est  ): 7.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  2.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.89E-005 
       Mackay model           :  8.61E-005 
       Octanol/air (Koa) model:  0.000238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2615 E-12 cm3/molecule-sec
      Half-Life =     1.708 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.25E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9303
      Log Koc:  3.969 

 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 = 2.180 (BCF = 151.4)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      70.96  hours   (2.956 days)
    Half-Life from Model Lake :      884.7  hours   (36.86 days)

 Removal In Wastewater Treatment:
    Total removal:              20.19  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.45  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.11            36.3         1000       
   Water     16.9            900          1000       
   Soil      79.9            1.8e+003     1000       
   Sediment  2.16            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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