ChemSpider 2D Image | Bromomethane | CH3Br

Bromomethane

  • Molecular FormulaCH3Br
  • Average mass94.938 Da
  • Monoisotopic mass93.941803 Da
  • ChemSpider ID6083

More details:

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

1111-88-2 [RN]
214-186-8 [EINECS]
74-83-9 [RN]
Brommethan [German] [ACD/IUPAC Name]
Brom-methan [German]
Bromometano [Italian]
Bromomethane [ACD/IUPAC Name] [Wiki]
Bromométhane [French] [ACD/IUPAC Name]
Bromure de methyle [French]
Bromuro di metile [Italian]
More...

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

1209223 [Beilstein] [DBID]
294845_ALDRICH [DBID]
295485_ALDRICH [DBID]
338281_ALDRICH [DBID]
48624_SUPELCO [DBID]
65952_FLUKA [DBID]
AI3-01916 [DBID]
Bromomethane (Methylbromide) 100 µg/mL in Methanol [DBID]
C005218 [DBID]
Caswell No. 555 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Appearance:

      Colorless gas with a chloroform-like odor at high concentrations. [Note: A liquid below 38F. Shipped as a liquefied compressed gas.] NIOSH PA4900000
      colourless gas with a chloroform-like odour OU Chemical Safety Data (No longer updated) More details

    • Stability:

      Stable. Incompatible with oxidizing agents, strong acids.This is an ozone-depleting chemical, and its use is restricted in many countries. OU Chemical Safety Data (No longer updated) More details

    • Toxicity:

      Organic Compound; Pesticide; Organobromide; Bromide Compound; Pollutant; Food Toxin; Metabolite; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D1787
      ORL-RAT LD50 214 mg kg-1, SCU-RAT LD50 135 mg kg-1 OU Chemical Safety Data (No longer updated) More details

    • Safety:

      Good ventilation, safety glasses, gloves. OU Chemical Safety Data (No longer updated) More details

    • First-Aid:

      Eye: Irrigate immediately (liquid) Skin: Water flush immediately (liquid) Breathing: Respiratory support NIOSH PA4900000

    • Exposure Routes:

      inhalation, skin absorption (liquid), skin and/or eye contact (liquid) NIOSH PA4900000

    • Symptoms:

      Irritation eyes, skin, respiratory system; muscle weakness, incoordination, visual disturbance, dizziness; nausea, vomiting, headache; malaise (vague feeling of discomfort); hand tremor; convulsions; dyspnea (breathing difficulty); skin vesiculation; liquid: frostbite; [potential occupational carcinogen] NIOSH PA4900000

    • Target Organs:

      Eyes, skin, respiratory system, central nervous system Cancer Site [in animals: lung, kidney & forestomach tumors] NIOSH PA4900000

    • Incompatibility:

      Aluminum, magnesium, strong oxidizers [Note: Attacks aluminum to form aluminum trimethyl, which is SPONTANEOUSLY flammable.] NIOSH PA4900000

    • Personal Protection:

      Skin: Prevent skin contact (liquid) Eyes: Prevent eye contact (liquid) Wash skin: When contaminated (liquid) Remove: When wet (flammable) Change: No recommendation Provide: Quick drench (liquid) NIOSH PA4900000

    • Exposure Limits:

      NIOSH REL : Ca See Appendix A OSHA PEL ?: C 20 ppm (80 mg/m 3 ) [skin] NIOSH PA4900000

    • Chemical Class:

      A one-carbon compound in which the carbon is attached by single bonds to three bromine atoms and one hydrogen atom. It is produced naturally by marine algae. ChEBI CHEBI:39275
      A one-carbon compound in which the carbon is attached by single bonds to three hydrogen atoms and one bromine atom. It is produced naturally by marine algae. ChEBI CHEBI:39275
  • Gas Chromatography

    • Retention Index (Kovats):

      429 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 74839; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 70 C; CAS no: 74839; Active phase: Apiezon L; Substrate: Celite (40:60 Gewichtsverhaltnis); Data type: Kovats RI; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      402.4 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: 40C(4min)=>(7C/min)=>190C=>(10C/min)=>250C; CAS no: 74839; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Lee, J.-H.; Hwang, S.M.; Lee, D.W.; Heo, G.S., Determination of volatile organic compounds (VOCs) using tedlar bag/solid-phase microextraction/gas chromatography/mass spectrometry (SPME/GC/MS) in ambient and workplace air, Bull. Korean Chem. Soc., 23(3), 2002, 488-496.) NIST Spectra nist ri
      421 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 50 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 200 C; CAS no: 74839; Active phase: BP-1; Carrier gas: He; Phase thickness: 0.75 um; Data type: Normal alkane RI; Authors: Health Safety Executive, MDHS 96 Volatile organic compounds in air - Laboratory method using pumed solid sorbent tubes, solvent desorption and gas chromatography, in Methods for the Determination of Hazardous Substances (MDHS) guidance, Crown, Colegate, Norwich, 2000, 1-24.) NIST Spectra nist ri
      410.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column type: Capillary; Heat rate: 4 K/min; Start T: 35 C; End T: 220 C; End time: 2 min; Start time: 10 min; CAS no: 74839; Active phase: RTX-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: Restek, Restek International, 1999 Product Guide, 1(1), 1999, 578-591, In original 578-591.) NIST Spectra nist ri
      414 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.53 mm; Column length: 60 m; Column type: Capillary; Description: 40C(6min)=>5C/min=>80C=>10C/min=>200C; CAS no: 74839; Active phase: SPB-1; Carrier gas: He; Phase thickness: 5 um; Data type: Normal alkane RI; Authors: Flanagan, R.J.; Streete, P.J.; Ramsey, J.D., Volatile Substance Abuse, UNODC Technical Series, No 5, United Nations, Office on Drugs and Crime, Vienna International Centre, PO Box 500, A-1400 Vienna, Austria, 1997, 56.) NIST Spectra nist ri
      415 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74839; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A., New Possibilities of Chromato Mass Pectrometric Identification of Organic Compounds Using Increments of Gas Chromatographic Retention Indices of Molecular Structural Fragments, Zh. Org. Khim. (Rus.), 32(5), 1996, 656-666, In original 656-666.) NIST Spectra nist ri
      419.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 20 C; End T: 200 C; Start time: 5 min; CAS no: 74839; Active phase: Methyl Silicone; Carrier gas: N2; Data type: Normal alkane RI; Authors: Yasuhara, A.; Morita, M.; Fuwa, K., Temperature-programmed retention indices of 221 halogenated organic compounds with 1-bromoalkanes as references, J. Chromatogr., 328, 1985, 35-48.) NIST Spectra nist ri

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

Density: 1.6±0.1 g/cm3
Boiling Point: 3.8±3.0 °C at 760 mmHg
Vapour Pressure: 1589.5±0.0 mmHg at 25°C
Enthalpy of Vaporization: 23.9±0.0 kJ/mol
Flash Point: -34.7±10.0 °C
Index of Refraction: 1.410
Molar Refractivity: 14.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): 1.27
ACD/BCF (pH 5.5): 5.45
ACD/KOC (pH 5.5): 117.23
ACD/LogD (pH 7.4): 1.27
ACD/BCF (pH 7.4): 5.45
ACD/KOC (pH 7.4): 117.23
Polar Surface Area: 0 Å2
Polarizability: 5.7±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 58.2±3.0 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) =  1.18
    Log Kow (Exper. database match) =  1.19
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  26.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -105.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -93.7 deg C
    BP  (exp database):  3.5 deg C
    VP  (exp database):  1.62E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.164e+004
       log Kow used: 1.19 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.52e+004 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21705 mg/L
    Wat Sol (Exper. database match) =  15200.00
       Exper. Ref:  HORVATH,AL (1982)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.49E-003  atm-m3/mole
   Group Method:   6.29E-003  atm-m3/mole
   Exper Database: 6.24E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.156E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (exp database)
  Log Kaw used:  -0.593  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.783
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6562
   Biowin2 (Non-Linear Model)     :   0.0583
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0183  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7461  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5269
   Biowin6 (MITI Non-Linear Model):   0.3204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1156
 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):  2.16E+005 Pa (1.62E+003 mm Hg)
  Log Koa (Koawin est  ): 1.783
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.39E-011 
       Octanol/air (Koa) model:  1.49E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.02E-010 
       Mackay model           :  1.11E-009 
       Octanol/air (Koa) model:  1.19E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0381 E-12 cm3/molecule-sec
      Half-Life =   280.882 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.06E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.3
      Log Koc:  1.155 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.795E-004  L/mol-sec
  Kb Half-Life at pH 8:     122.375  years  
  Kb Half-Life at pH 7:    1223.748  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.216 (BCF = 1.646)
       log Kow used: 1.19 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00624 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.086  hours
    Half-Life from Model Lake :      93.55  hours   (3.898 days)

 Removal In Wastewater Treatment:
    Total removal:              71.25  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.73  percent
    Total to Air:               70.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       53.3            6.39e+003    1000       
   Water     42.3            360          1000       
   Soil      4.29            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 150 hr

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