Bromotrichloromethane CBrCl3 structure

Flashcard maker : Pedro Huang

Molecular Formula CBrCl3
Average mass 198.274 Da
Density 2.1┬▒0.1 g/cm3
Boiling Point 103.5┬▒8.0 °C at 760 mmHg
Flash Point 18.6┬▒8.5 °C
Molar Refractivity 28.9┬▒0.3 cm3
Polarizability 11.5┬▒0.5 10-24cm3
Surface Tension 41.4┬▒3.0 dyne/cm
Molar Volume 92.4┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -6 ┬░C SynQuest
      -6 ┬░C Alfa Aesar
      -5.7 ┬░C Jean-Claude Bradley Open Melting Point Dataset 21281
      -6 ┬░C Jean-Claude Bradley Open Melting Point Dataset 6587
      -6 ┬░C Alfa Aesar A10824
      -6 ┬░C SynQuest 43092, 1100-C-01
      -6 ┬░C LabNetwork LN00223383
    • Experimental Boiling Point:

      104-105 ┬░C Alfa Aesar
      104-105 ┬░C Alfa Aesar A10824
      105 ┬░C SynQuest 43092, 1100-C-01
      105 ┬░C LabNetwork LN00223383
    • Experimental Vapor Pressure:

      38.4 mmHg SynQuest
      38.4 ┬░C SynQuest 43092
      38.4 mmHg SynQuest 43092, 1100-C-01
    • Experimental Flash Point:

      104-105 ┬░C LabNetwork LN00223383
    • Experimental Gravity:

      20 g/mL Merck Millipore 1328
      20 g/l Merck Millipore 1328, 801986
      25 g/mL SynQuest 1100-C-01
      2.015 g/mL Alfa Aesar A10824
      2.012 g/mL SynQuest 1100-C-01
      2.015 g/mL Fluorochem
      2.015 g/l Fluorochem BR1357
    • Experimental Refraction Index:

      1.506 Alfa Aesar A10824
      1.5065 SynQuest 43092, 1100-C-01
  • Miscellaneous
    • Safety:

      20/21/22-36/38 Alfa Aesar A10824
      26-36/37 Alfa Aesar A10824
      6.1 Alfa Aesar A10824
      Danger Alfa Aesar A10824
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A10824
      H331-H302-H312-H315-H319 Alfa Aesar A10824
      P280h-P305+P351+P338-P304+P340-P310 Alfa Aesar A10824
      T,Xi Abblis Chemicals AB1010933
      Toxic SynQuest 1100-C-01, 43092
  • Gas Chromatography
    • Retention Index (Kovats):

      754 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 75627; 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
      762 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75627; 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
      772 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 75627; 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
      1075.59 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 75627; 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
      1087.48 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 75627; 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
      1101.23 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 75627; 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):

      750 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75627; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri
      757 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 75627; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Comparative Characterization of Conditions for Unambuguous Chromatographic Identification of Organic Compounds, Zh. Anal. Khim., 56(9), 2001, 915-924, In original 915-924.) NIST Spectra nist ri
      759 (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: 75627; 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
      752.1 (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: 75627; 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
      1070 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 75627; 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

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

Density: 2.1┬▒0.1 g/cm3
Boiling Point: 103.5┬▒8.0 °C at 760 mmHg
Vapour Pressure: 37.2┬▒0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.8┬▒3.0 kJ/mol
Flash Point: 18.6┬▒8.5 °C
Index of Refraction: 1.538
Molar Refractivity: 28.9┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 82.95
ACD/KOC (pH 5.5): 822.40
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 82.95
ACD/KOC (pH 7.4): 822.40
Polar Surface Area: 0 Å2
Polarizability: 11.5┬▒0.5 10-24cm3
Surface Tension: 41.4┬▒3.0 dyne/cm
Molar Volume: 92.4┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 120.06 (Adapted Stein & Brown method)
 Melting Pt (deg C): -31.86 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 30.2 (Mean VP of Antoine & Grain methods)
 MP (exp database): -5.7 deg C
 BP (exp database): 105 deg C
 VP (exp database): 3.90E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 307.5
 log Kow used: 2.53 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1159.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.71E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.562E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.53 (KowWin est)
 Log Kaw used: -1.819 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.349
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0889
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.0583 (months )
 Biowin4 (Primary Survey Model) : 3.1418 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2899
 Biowin6 (MITI Non-Linear Model): 0.0051
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8170
 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): 5.2E+003 Pa (39 mm Hg)
 Log Koa (Koawin est ): 4.349
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.77E-010 
 Octanol/air (Koa) model: 5.48E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.08E-008 
 Mackay model : 4.62E-008 
 Octanol/air (Koa) model: 4.39E-007 

 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): 3.35E-008 (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 = 1.249 (BCF = 17.76)
 log Kow used: 2.53 (estimated)

 Volatilization from Water:
 Henry LC: 0.000371 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.659 hours
 Half-Life from Model Lake : 158 hours (6.583 days)

 Removal In Wastewater Treatment:
 Total removal: 17.09 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 2.78 percent
 Total to Air: 14.21 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 10.8 1e+005 1000 
 Water 19.4 1.44e+003 1000 
 Soil 69.6 2.88e+003 1000 
 Sediment 0.176 1.3e+004 0 
 Persistence Time: 652 hr




 

Click to predict properties on the Chemicalize site

  • 1-Click Docking
  • 1-Click Scaffold Hop

Get instant access to
all materials

Become a Member