ChemSpider 2D Image | Bromochlorodifluoromethane | CBrClF2

Bromochlorodifluoromethane

  • Molecular FormulaCBrClF2
  • Average mass165.365 Da
  • Monoisotopic mass163.883987 Da
  • ChemSpider ID9248

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353-59-3 [RN]
Brom(chlor)difluormethan [German] [ACD/IUPAC Name]
Bromo(chloro)difluoromethane [ACD/IUPAC Name]
Bromo(chloro)difluorométhane [French] [ACD/IUPAC Name]
Bromochlorodifluoromethane [Wiki]
Chlorobromodifluoromethane
Chlorodifluobromometano [Spanish]
Methane, bromochlorodifluoro- [ACD/Index Name]
11104-73-7 [RN]
206-537-9 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1732514 [DBID]
CCRIS 5663 [DBID]
Halon 1211 [DBID]
Halon-1211 [DBID]
HSDB 6784 [DBID]
MFCD00042122 [DBID]
UN1974 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      398 (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: 353593; 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
      405 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 353593; Active phase: OV-1; 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
      404 (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: 353593; 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

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

Density: 2.1±0.1 g/cm3
Boiling Point: 1.5±8.0 °C at 760 mmHg
Vapour Pressure: 1719.7±0.0 mmHg at 25°C
Enthalpy of Vaporization: 24.0±3.0 kJ/mol
Flash Point: -45.3±18.4 °C
Index of Refraction: 1.401
Molar Refractivity: 19.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.37
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 20.99
ACD/KOC (pH 5.5): 307.58
ACD/LogD (pH 7.4): 2.04
ACD/BCF (pH 7.4): 20.99
ACD/KOC (pH 7.4): 307.58
Polar Surface Area: 0 Å2
Polarizability: 7.8±0.5 10-24cm3
Surface Tension: 23.1±3.0 dyne/cm
Molar Volume: 80.6±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) =  1.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  46.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -82.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E+003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -159.5 deg C
    BP  (exp database):  -3.7 deg C
    VP  (exp database):  2.07E+03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  276.5
       log Kow used: 1.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1753.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.40E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.980E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.90  (KowWin est)
  Log Kaw used:  0.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  1.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3273
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3905  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4204
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8463
 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):  2.76E+005 Pa (2.07E+003 mm Hg)
  Log Koa (Koawin est  ): 1.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-011 
       Octanol/air (Koa) model:  5.07E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-010 
       Mackay model           :  8.7E-010 
       Octanol/air (Koa) model:  4.06E-010 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.31E-010 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.64
      Log Koc:  1.687 

 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 = 0.767 (BCF = 5.846)
       log Kow used: 1.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.094 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.32  hours
    Half-Life from Model Lake :      122.2  hours   (5.093 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.33  percent
    Total biodegradation:        0.02  percent
    Total sludge adsorption:     0.48  percent
    Total to Air:               96.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       51.8            1e+005       1000       
   Water     47.1            900          1000       
   Soil      0.971           1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 166 hr




                    

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