ChemSpider 2D Image | Chloromethane | CH3Cl

Chloromethane

  • Molecular FormulaCH3Cl
  • Average mass50.487 Da
  • Monoisotopic mass49.992329 Da
  • ChemSpider ID6087

More details:






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

74-87-3 [RN]
Artic
Chloor-methaan [Dutch]
Chloride, Methyl
Chlormethan [German] [ACD/IUPAC Name]
Chlor-methan [German]
Chloromethane [ACD/IUPAC Name] [Wiki]
Chlorométhane [French] [ACD/IUPAC Name]
Chlorure de methyle [French]
Clorometano [Italian]
More...

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

F 40 [DBID]
HCC 40 [DBID]
294799_ALDRICH [DBID]
295507_ALDRICH [DBID]
339725_ALDRICH [DBID]
48622_SUPELCO [DBID]
524530_ALDRICH [DBID]
524549_ALDRICH [DBID]
524557_ALDRICH [DBID]
66222_FLUKA [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      329 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 86 C; CAS no: 74873; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 1.2 m; Column type: Packed; Start T: 80 C; CAS no: 74873; Active phase: Squalane; Carrier gas: N2; Substrate: Chezasorb AW-HMDS; Data type: Kovats RI; Authors: Pacakova, V.; Vojtechova, H.; Coufal, P., Reaction gas chromatography: study of the photodecomposition of halogenated hydrocarbons, Chromatographia, 25(7), 1988, 621-626.) NIST Spectra nist ri
      324 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 27 C; CAS no: 74873; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      326 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 49 C; CAS no: 74873; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
      327 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 ft; Column type: Packed; Start T: 67 C; CAS no: 74873; Active phase: Squalane; Carrier gas: He; Substrate: Chromosorb P; Data type: Kovats RI; Authors: Hively, R.A.; Hinton, R.E., Variation of the retention index with temperature on squalane substrates, J. Gas Chromatogr., 6, 1968, 203-217.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      332 (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: 74873; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74873; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Mutual Correlation between Gas-Chromatographic Retention Indices of Organic Compounds from Different Series, Zh. Anal. Khim., 54(12), 1999, 1272-1279, In original 1272-1279., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74873; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74873; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Eliseenkov, E.V.; Kasatochkin, A.N., Application of Retention Indices in GC-MS Identification of Halogenated Organic Compounds, Mass Spectromery (Rus.), 3(2), 2006, 131-140, In original 131-140.) NIST Spectra nist ri
      340 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: -50 0C (2 min) ^ 8 0C/min -> 200 0C (7.75 min) ^ 25 0C -> 225 0C (8 min); CAS no: 74873; Active phase: Methyl Silicone; Carrier gas: Helium; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Blunden, J.; Aneja, V.P.; Lonneman, W.A., Characterization of non-methane volatile organic compounds at swine facilities in eastern North Carolina, Atm. Environ., 39, 2005, 6707-6718.) NIST Spectra nist ri
      325.2 (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: 74873; 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
      326 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 74873; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568.) NIST Spectra nist ri
      301 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 5 K/min; Start T: 50 C; End T: 220 C; End time: 0 min; Start time: 0 min; CAS no: 74873; Active phase: Porapack Q; Carrier gas: Nitrogen; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Konukhova, S.V., Gas Chromatographic Identification of Ecologically Safe Freones, Vestn. of St. Petersburg Univ. (Rus.), , 1992, 66-70, In original 66-70.) NIST Spectra nist ri
    • Retention Index (Linear):

      332.92 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 74873; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Douglas, L.J.; Hackett, J.P.; Anderson, R.R., Characterization of synthetic gasoline from the chloromethane-zeolite reaction, Energy Fuels, 6, 1992, 76-82.) 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: -24.5±3.0 °C at 760 mmHg
Vapour Pressure: 4074.1±0.0 mmHg at 25°C
Enthalpy of Vaporization: 21.9±3.0 kJ/mol
Flash Point: -86.4±2.8 °C
Index of Refraction: 1.331
Molar Refractivity: 11.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.74
ACD/KOC (pH 5.5): 106.07
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.74
ACD/KOC (pH 7.4): 106.07
Polar Surface Area: 0 Å2
Polarizability: 4.6±0.5 10-24cm3
Surface Tension: 14.6±3.0 dyne/cm
Molar Volume: 56.4±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) =  1.09
    Log Kow (Exper. database match) =  0.91
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  10.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -124.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.07E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -97.7 deg C
    BP  (exp database):  -24 deg C
    VP  (exp database):  4.30E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.262e+004
       log Kow used: 0.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  5320 mg/L (25 deg C)
        Exper. Ref:  HORVATH,AL (1982)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22077 mg/L
    Wat Sol (Exper. database match) =  5320.00
       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 :   8.20E-003  atm-m3/mole
   Group Method:   8.88E-003  atm-m3/mole
   Exper Database: 8.82E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (exp database)
  Log Kaw used:  -0.443  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  1.353
      Log Koa (experimental database):  1.390

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6121
   Biowin2 (Non-Linear Model)     :   0.6080
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9144  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6743  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5634
   Biowin6 (MITI Non-Linear Model):   0.6103
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7419
 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):  5.73E+005 Pa (4.3E+003 mm Hg)
  Log Koa (Exp database): 1.390
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-012 
       Octanol/air (Koa) model:  6.03E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-010 
       Mackay model           :  4.19E-010 
       Octanol/air (Koa) model:  4.82E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0517 E-12 cm3/molecule-sec
      Half-Life =   206.966 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.04E-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 :  9.780E-006  L/mol-sec
  Kb Half-Life at pH 8:    2245.649  years  
  Kb Half-Life at pH 7: 2.246E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00882 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:     0.7722  hours   (46.33 min)
    Half-Life from Model Lake :      68.01  hours   (2.834 days)

 Removal In Wastewater Treatment:
    Total removal:              77.66  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     0.61  percent
    Total to Air:               77.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       54.5            5.89e+003    1000       
   Water     42.6            360          1000       
   Soil      2.8             720          1000       
   Sediment  0.084           3.24e+003    0          
     Persistence Time: 147 hr




                    

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