ChemSpider 2D Image | Toluene diisocyanate | C9H6N2O2

Toluene diisocyanate

  • Molecular FormulaC9H6N2O2
  • Average mass174.156 Da
  • Monoisotopic mass174.042923 Da
  • ChemSpider ID13835351

More details:

Featured data source

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

2,4-Diisocyanato-1-methylbenzene [ACD/IUPAC Name]
2,4-Diisocyanato-1-méthylbenzène [French] [ACD/IUPAC Name]
2,4-Diisocyanato-1-methylbenzol [German] [ACD/IUPAC Name]
26471-62-5 [RN]
Benzene, 2,4-diisocyanato-1-methyl- [ACD/Index Name]
toluene 2,4-diisocyanate

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

CHEBI:53556 [DBID]
89870_FLUKA [DBID]
89875_FLUKA [DBID]
AI3-15101 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to pale-yellow solid or liquid (above 71F) with a sharp, pungent odor. NIOSH CZ6300000
      colourless to light yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but decomposes in the presence of moisture. Also heat andlight sensitive. Readily polymerizes in contactwith base. Reacts with compounds containing active hydrogen. Incompatible withstrong oxi dizing agents. Corrodes some copper and aluminium alloys. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 5800 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      23-36/37-45-61 Alfa Aesar 36733
      26-36/37/38-40-42/43-52/53 Alfa Aesar 36733
      6.1 Alfa Aesar 36733
      Danger Alfa Aesar 36733
      DANGER: Cancer risk, burns skin, eyes, nose, throat & lungs Alfa Aesar 36733
      GHS07 Biosynth Q-201843
      H302; H312; H315; H319; H332; H335 Biosynth Q-201843
      H330-H334-H351-H315-H319-H317-H335-H412-EUH204 Alfa Aesar 36733
      P260-P304+P340-P305+P351+P338-P320-P405-P501a Alfa Aesar 36733
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-201843
      Safety glasses, gloves. Good ventilation is essential when using thismaterial - do not breathe vapour and do not use it in the open laboratory. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Biosynth Q-201843
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH CZ6300000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH CZ6300000
    • Symptoms:

      Irritation eyes, skin, nose, throat; choke, paroxysmal cough; chest pain, retrosternal (occurring behind the sternum) soreness; nausea, vomiting, abdominal pain; bronchitis, bronchospasm, pulmonary ed ema; dyspnea (breathing difficulty), asthma; conjunctivitis, lacrimation (discharge of tears); dermatitis, skin sensitization; [potential occupational carcinogen] NIOSH CZ6300000
    • Target Organs:

      Eyes, skin, respiratory system Cancer Site [in animals: pancreas, liver, mammary gland, circulatory system & skin tumors] NIOSH CZ6300000
    • Incompatibility:

      Strong oxidizers, water, acids, bases & amines (may cause foam & spatter); alcohols [Note: Reacts slowly with water to form carbon dioxide and polyureas.] NIOSH CZ6300000
    • 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 CZ6300000
    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL ?: C 0.02 ppm (0.14 mg/m 3 ) NIOSH CZ6300000

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 251.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.8±3.0 kJ/mol
Flash Point: 110.5±30.7 °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):  0.0258  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  20 deg C
    BP  (exp database):  251 deg C
    VP  (exp database):  2.30E-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:

 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]:  1.574E-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):  3.07 Pa (0.023 mm Hg)
  Log Koa (Koawin est  ): 7.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.78E-007 
       Octanol/air (Koa) model:  2.97E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.53E-005 
       Mackay model           :  7.83E-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): 5.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9114
      Log Koc:  3.960 

 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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