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ChemSpider 2D Image | Bromo(chloro)methane | CH2BrCl

Bromo(chloro)methane

  • Molecular FormulaCH2BrCl
  • Average mass129.384 Da
  • Monoisotopic mass127.902832 Da
  • ChemSpider ID6093

More details:






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

200-826-3 [EINECS]
74-97-5 [RN]
Brom(chlor)methan [German] [ACD/IUPAC Name]
Bromo(chloro)methane [ACD/IUPAC Name]
Bromo(chloro)méthane [French] [ACD/IUPAC Name]
Bromochloromethane [UN1887] [Poison]
Chloromethyl bromide
Methane, bromochloro- [ACD/Index Name]
More...

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

45WX84110G [DBID]
135267_ALDRICH [DBID]
36973_RIEDEL [DBID]
442498_SUPELCO [DBID]
AI3-15514 [DBID]
BRN 1730801 [DBID]
C02661 [DBID]
CCRIS 817 [DBID]
CHEBI:17194 [DBID]
Halon 1011 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      602 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 74975; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      607 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 74975; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      611 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 74975; Active phase: OV-1; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      569 (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: 74975; 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
      575 (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: 74975; 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
      578 (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: 74975; 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
      582 (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: 74975; 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
      1057.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 74975; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1064.58 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 74975; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
      1066.29 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 74975; Active phase: SP-1000; Carrier gas: He; Substrate: Chromosorb W DMCS; Data type: Kovats RI; Authors: Castello, G.; Gerbino, T.C., Effect of Temperature on the Gas Chromatographic Separation of Halogenated Compounds on Polar and Non-Polar Stationary Phases, J. Chromatogr., 437, 1988, 33-45.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      559.9 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 260 C; Start time: 5 min; CAS no: 74975; Active phase: DB-1; Carrier gas: He; Phase thickness: 3 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      595.8 (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: 74975; 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
      598 (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: 74975; 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
      600.4 (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: 74975; 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
      622 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 30 m; Column type: Capillary; CAS no: 74975; Active phase: DB-5; Carrier gas: He; Data type: Normal alkane RI; Authors: Sorimachi, J.; Tanabe, A.; Mitobe, H.; Kuniaki, K.; Masaaki, S., Programmed temperature retention indices for volatile organic compounds on headspace GC/MS analysis, Niigata-ken Eisei Kogai Kenkyusho Nenpo, 11, 1995, 75-79.) NIST Spectra nist ri
      554 (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: 74975; 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
      1066 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 230 C; Start time: 7 min; CAS no: 74975; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: J&W Scientific, Solvent Retention Data, 2003.) NIST Spectra nist ri
      1060 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 74975; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ramsey, J.D.; Flanagan, R.J., Detection and Identification of Volatile Organic Compounds in Blood by Headspace Gas Chromatography as an Aid to the Diagnosis of Solvent Abuse, J. Chromatogr., 240, 1982, 423-444.) NIST Spectra nist ri
    • Retention Index (Linear):

      617 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.31 mm; Column length: 25 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; CAS no: 74975; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Weber, L., Utilization of the Sadtler standard RI system in micropollution analyses, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 9, 1986, 446-451.) NIST Spectra nist ri
      1054 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 74975; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y., Volatile components in crabmeats of Charybdis feriatus, J. Agric. Food Chem., 47, 1999, 2280-2287.) NIST Spectra nist ri

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

Density: 1.9±0.1 g/cm3
Boiling Point: 65.1±8.0 °C at 760 mmHg
Vapour Pressure: 172.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 29.4±3.0 kJ/mol
Flash Point: -22.9±8.5 °C
Index of Refraction: 1.466
Molar Refractivity: 19.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.41
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.73
ACD/KOC (pH 5.5): 150.46
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.73
ACD/KOC (pH 7.4): 150.46
Polar Surface Area: 0 Å2
Polarizability: 7.6±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 69.6±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) =  1.43
    Log Kow (Exper. database match) =  1.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  94.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -70.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  143  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -87.9 deg C
    BP  (exp database):  68 deg C
    VP  (exp database):  1.43E+02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5779
       log Kow used: 1.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.67e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9290.8 mg/L
    Wat Sol (Exper. database match) =  16700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.99E-003  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 1.46E-03  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.212E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (exp database)
  Log Kaw used:  -1.224  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5284
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7690  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4745
   Biowin6 (MITI Non-Linear Model):   0.1218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2065
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.91E+004 Pa (143 mm Hg)
  Log Koa (Koawin est  ): 2.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E-010 
       Octanol/air (Koa) model:  1.06E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.68E-009 
       Mackay model           :  1.26E-008 
       Octanol/air (Koa) model:  8.45E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0994 E-12 cm3/molecule-sec
      Half-Life =   107.630 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.14E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.376 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.350E-008  L/mol-sec
  Kb Half-Life at pH 8: 2.349E+005  years  
  Kb Half-Life at pH 7: 2.349E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.386 (BCF = 2.431)
       log Kow used: 1.41 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00146 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.617  hours
    Half-Life from Model Lake :        113  hours   (4.709 days)

 Removal In Wastewater Treatment:
    Total removal:              38.48  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.28  percent
    Total to Air:               37.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       43.6            2.92e+003    1000       
   Water     40.2            360          1000       
   Soil      16.1            720          1000       
   Sediment  0.0913          3.24e+003    0          
     Persistence Time: 173 hr




                    

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