ChemSpider 2D Image | Methyl isocyanate | C2H3NO

Methyl isocyanate

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

More details:

Featured data source

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

Methyl isocyanate [Wiki]
210-866-3 [EINECS]
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-

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

605318 [DBID]
AI3-28280 [DBID]
BRN 0605318 [DBID]
HSDB 1165 [DBID]
MFCD00002038 [DBID]
NCGC00091082-01 [DBID]
NSC 64323 [DBID]
NSC64323 [DBID]
RCRA waste no. P064 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

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      colourless liquid OU Chemical Safety Data (No longer updated) More details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 OU Chemical Safety Data (No longer updated) More details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

      Organic Compound; Pesticide; Cyanide Compound; Pollutant; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1663
    • Safety:

      Safety glasses, gloves, good ventilation. Remove sources ofignition from the working area. Discontinue use if allergic symptoms develop. OU Chemical Safety Data (No longer updated) More details
    • 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
    • Chemical Class:

      The isocyanate that is methane modified by a single isocyanato substituent. ChEBI CHEBI:59059,
  • 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:

 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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