ChemSpider 2D Image | Hexamethylene diisocyanate | C8H12N2O2

Hexamethylene diisocyanate

  • Molecular FormulaC8H12N2O2
  • Average mass168.193 Da
  • Monoisotopic mass168.089874 Da
  • ChemSpider ID12637

More details:

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

0I70A3I1UF
1,6-Diisocyanatohexan [German] [ACD/IUPAC Name]
1,6-Diisocyanatohexane [ACD/IUPAC Name]
1,6-Diisocyanatohexane [French] [ACD/IUPAC Name]
1,6-hexamethylene diisocyanate
1,6-hexane diisocyanate
212-485-8 [EINECS]
822-06-0 [RN]
Hexamethylene diisocyanate [Wiki]
Hexamethylene diisocyanate, 1,6-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:53578 [DBID]
417998_ALDRICH [DBID]
418005_ALDRICH [DBID]
418013_ALDRICH [DBID]
52649_FLUKA [DBID]
52650_FLUKA [DBID]
AI3-28285 [DBID]
BRN 0956709 [DBID]
D124702_ALDRICH [DBID]
HSDB 6134 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      colourless liquid OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Moisture sensitive. Combustible. Incompatiblewith strong oxidizing agents, strong bases, amines, acids. Mayreact explosively with alcohols in the presence of basewithout a diluting solvent. He ating above 200 C may cause polymerization. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Cyanide Compound; Pollutant; Volatile Isocyanate; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1661
      ORL-RAT LD50 738 mg kg-1, SKN-RBT LD50 593 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      23-36/37/38-42/43 Alfa Aesar 43803
      26-28-38-45 Alfa Aesar 43803
      6.1 Alfa Aesar 43803
      Danger Alfa Aesar 43803
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar 43803
      H331-H334-H315-H319-H317-H335-EUH204 Alfa Aesar 43803
      P285-P261-P280-P305+P351+P338-P405-P501a Alfa Aesar 43803
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details

    • First-Aid:

      Eye: Irrigate immediately Skin: Soap flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH MO1740000

    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH MO1740000

    • Symptoms:

      Irritation eyes, skin, respiratory system; cough, dyspnea (breathing difficulty), bronchitis, wheezing, pulmonary edema, asthma; corneal damage, skin blisters NIOSH MO1740000

    • Target Organs:

      Eyes, skin, respiratory system NIOSH MO1740000

    • Incompatibility:

      Water, alcohols, strong bases, amines, carboxylic acids, organotin catalysts [Note: Reacts slowly with water to form carbon dioxide. Avoid heating above 392F (polymerizes).] NIOSH MO1740000

    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH MO1740000

    • Chemical Class:

      A diisocyanate compound with the two isocyanates linked by a hexane-1,6-diyl group. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53578, CHEBI:53578

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

Density: 1.0±0.1 g/cm3
Boiling Point: 255.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 140.0±0.0 °C
Index of Refraction: 1.483
Molar Refractivity: 47.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.90
ACD/BCF (pH 5.5): 93.89
ACD/KOC (pH 5.5): 898.71
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 93.89
ACD/KOC (pH 7.4): 898.71
Polar Surface Area: 59 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 165.3±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  48.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0208  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -67 deg C
    BP  (exp database):  255 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  117
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  179.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.80E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.935E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -2.707  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.907
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6675
   Biowin2 (Non-Linear Model)     :   0.6503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8275  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6051  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5083
   Biowin6 (MITI Non-Linear Model):   0.5614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9920
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.75 Pa (0.0206 mm Hg)
  Log Koa (Koawin est  ): 5.907
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-006 
       Octanol/air (Koa) model:  1.98E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.94E-005 
       Mackay model           :  8.74E-005 
       Octanol/air (Koa) model:  1.59E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.9498 E-12 cm3/molecule-sec
      Half-Life =     1.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.145 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.34E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5864
      Log Koc:  3.768 

 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 = 1.761 (BCF = 57.63)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.8E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.14  hours
    Half-Life from Model Lake :      295.8  hours   (12.32 days)

 Removal In Wastewater Treatment:
    Total removal:              10.05  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.56  percent
    Total to Air:                2.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.63            32.3         1000       
   Water     22.7            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.555           3.24e+003    0          
     Persistence Time: 454 hr

Click to predict properties on the Chemicalize site


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