ChemSpider 2D Image | Methyl isocyanate | C2H3NO

Methyl isocyanate

  • Molecular FormulaC2H3NO
  • Average mass57.051 Da
  • Monoisotopic mass57.021465 Da
  • ChemSpider ID11727

More details:



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

Methyl isocyanate [Wiki]
624-83-9 [RN]
Isocyanatomethan [German] [ACD/IUPAC Name]
Isocyanatomethane [ACD/IUPAC Name]
Isocyanatométhane [French] [ACD/IUPAC Name]
Isocyanic Acid Methyl Ester
Methane, (methylimino)oxo- [ACD/Index Name]
methane, isocyanato-
Methyl isocyanat [German]
MIC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-28280 [DBID]
BRN 0605318 [DBID]
CCRIS 1385 [DBID]
HSDB 1165 [DBID]
MFCD00002038 [DBID]
NCGC00091082-01 [DBID]
NSC 64323 [DBID]
NSC64323 [DBID]
RCRA waste no. P064 [DBID]
RCRA waste number P064 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless liquid with a sharp, pungent odor. NIOSH NQ9450000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but highly reactive. Highly flammable. Readily forms explosivemixtures with air. Note low boiling point, low flash point. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Safety glasses, gloves, good ventilation. Remove sources ofignition from the working area. Discontinue use if allergic symptoms develop. Oxford University Chemical Safety Data (No longer updated) More details
      TOXIC BY INHALATION, LACHRYMATOR, FLAMMABLE Matrix Scientific 038697
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH NQ9450000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH NQ9450000
    • Symptoms:

      Irritation eyes, skin, nose, throat; respiratory sensitization, cough, pulmonary secretions, chest pain, dyspnea (breathing difficulty); asthma; eye, skin damage; in animals: pulmonary edema NIOSH NQ9450000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH NQ9450000
    • Incompatibility:

      Water, oxidizers, acids, alkalis, amines, iron, tin, copper [Note: Usually contains inhibitors to prevent polymerization.] NIOSH NQ9450000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet (flammable) Change: No recommendation Provide: Eyewash, Quick drench NIOSH NQ9450000
    • Exposure Limits:

      NIOSH REL : TWA 0.02 ppm (0.05 mg/m 3 ) [skin] OSHA PEL : TWA 0.02 ppm (0.05 mg/m 3 ) [skin] NIOSH NQ9450000
  • Gas Chromatography
    • Retention Index (Lee):

      96.7 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; End time: 15 min; Start time: 5 min; CAS no: 624839; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Shao, X.; Wang, G.; Sun, Y.; Zhang, R.; Xie, K.; Liu, H., Determination and Characterization of the Pyrolysis Products of Isoprocarb by GC-MS, J. Chromatogr. Sci., 44, 2006, 141-147.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      502 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 624839; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 35.0±3.0 °C at 760 mmHg
Vapour Pressure: 531.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 26.8±3.0 kJ/mol
Flash Point: -6.7±0.0 °C
Index of Refraction: 1.393
Molar Refractivity: 15.5±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.71
ACD/KOC (pH 5.5): 71.03
ACD/LogD (pH 7.4): 0.87
ACD/BCF (pH 7.4): 2.71
ACD/KOC (pH 7.4): 71.03
Polar Surface Area: 29 Å2
Polarizability: 6.1±0.5 10-24cm3
Surface Tension: 28.3±7.0 dyne/cm
Molar Volume: 64.8±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  41.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -77.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  440  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -45 deg C
    BP  (exp database):  39.5 deg C
    VP  (exp database):  3.48E+02 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.92e+004
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48330 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.131E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -1.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.212
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7204
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0731  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7654  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5428
   Biowin6 (MITI Non-Linear Model):   0.7105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 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):  4.64E+004 Pa (348 mm Hg)
  Log Koa (Koawin est  ): 2.212
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.47E-011 
       Octanol/air (Koa) model:  4E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.34E-009 
       Mackay model           :  5.17E-009 
       Octanol/air (Koa) model:  3.2E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1360 E-12 cm3/molecule-sec
      Half-Life =    78.647 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.75E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.000926 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.248  hours
    Half-Life from Model Lake :      76.95  hours   (3.206 days)

 Removal In Wastewater Treatment:
    Total removal:              29.33  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.35  percent
    Total to Air:               27.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       41.9            1.89e+003    1000       
   Water     42.1            360          1000       
   Soil      16              720          1000       
   Sediment  0.0814          3.24e+003    0          
     Persistence Time: 175 hr




                    

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