Tetrabromomethane CBr4 structure

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CBr4 structure
Molecular Formula CBr4
Average mass 331.627 Da
Density 3.4┬▒0.1 g/cm3
Boiling Point 181.2┬▒8.0 °C at 760 mmHg
Flash Point 65.4┬▒13.2 °C
Molar Refractivity 37.6┬▒0.3 cm3
Polarizability 14.9┬▒0.5 10-24cm3
Surface Tension 63.0┬▒3.0 dyne/cm
Molar Volume 97.8┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      94 ┬░C TCI T0038
      90-94 ┬░C Alfa Aesar L00821
      90-94 ┬░C Merck Millipore 3805, 822150
      90.1 ┬░C Jean-Claude Bradley Open Melting Point Dataset 19539
      90-95 ┬░C Alfa Aesar L00821
      88-90 ┬░C SynQuest 65195, 1100-8-X1
      94 ┬░C LabNetwork LN00193330
    • Experimental Boiling Point:

      190 ┬░C Alfa Aesar
      374 F (190 ┬░C)
      NIOSH FG4725000
      190 ┬░C Alfa Aesar L00821
      190 ┬░C SynQuest 65195, 1100-8-X1
      190 ┬░C LabNetwork LN00193330
    • Experimental Ionization Potent:

      10.31 Ev NIOSH FG4725000
    • Experimental Gravity:

      3.42 g/mL Alfa Aesar L00821
      2.9 g/mL SynQuest 1100-8-X1
      3.42 g/mL Fluorochem
      3.42 g/l Fluorochem 094287
    • Experimental Solubility:

      0.02% NIOSH FG4725000
      -3.14 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      94 ┬░C TCI
      94 ┬░C TCI T0038
  • Miscellaneous
    • Appearance:

      Colorless to yellow-brown crystals with a slight odor. NIOSH FG4725000
    • Safety:

      22-37/38-41 Alfa Aesar L00821
      26-36/37/39-60 Alfa Aesar L00821
      6.1 Alfa Aesar L00821
      Danger Alfa Aesar L00821
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar L00821
      H318-H302-H335-H315 Alfa Aesar L00821
      HARMFUL / IRRITANT Alfa Aesar L00821
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L00821
      R22,R36/37/38,R41 SynQuest 1100-8-X1
      S22,S24/25,S26,S36/37/39 SynQuest 1100-8-X1
      Toxic/Harmful/Irritant/Corrosive/Light Sensitive SynQuest 1100-8-X1, 65195
      Xi,N Abblis Chemicals AB1003163
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH FG4725000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH FG4725000
    • Symptoms:

      Irritation eyes, skin, respiratory system; lacrimation (discharge of tears); lung, liver, kidney injury; in animals: corneal damage NIOSH FG4725000
    • Target Organs:

      Eyes, skin, respiratory system, liver, kidneys NIOSH FG4725000
    • Incompatibility:

      Strong oxidizers, hexacyclohexyldilead, lithium NIOSH FG4725000
    • Personal Protection:

      Skin: No recommendation Eyes: Prevent eye contact Wash skin: Daily Remove: No recommendation Change: Daily Provide: Eyewash NIOSH FG4725000
    • Exposure Limits:

      NIOSH REL : TWA 0.1 ppm (1.4 mg/m 3 ) ST 0.3 ppm (4 mg/m 3 ) OSHA PEL ?: none NIOSH FG4725000
  • Gas Chromatography
    • Retention Index (Kovats):

      1035 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 558134; 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
      1046 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 558134; 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
      1060 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 558134; 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
      1677.81 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 558134; 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
      1690.77 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 558134; 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):

      1050 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 558134; 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
      1029.2 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; CAS no: 558134; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Yurawecz, M.P.; Puma, B.J., Gas chromatographic determination of electron capture sensitive volatile industrial chemical residues in foods, using AOAC pesticide multiresidue extraction and cleanup procedures, J. Ass. Offic. Anal. Chem, 69(1), 1986, 80-86.) NIST Spectra nist ri
      1054.9 (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: 558134; 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

Density: 3.4┬▒0.1 g/cm3
Boiling Point: 181.2┬▒8.0 °C at 760 mmHg
Vapour Pressure: 1.2┬▒0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0┬▒3.0 kJ/mol
Flash Point: 65.4┬▒13.2 °C
Index of Refraction: 1.694
Molar Refractivity: 37.6┬▒0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.57
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 223.14
ACD/KOC (pH 5.5): 1670.01
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 223.14
ACD/KOC (pH 7.4): 1670.01
Polar Surface Area: 0 Å2
Polarizability: 14.9┬▒0.5 10-24cm3
Surface Tension: 63.0┬▒3.0 dyne/cm
Molar Volume: 97.8┬▒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) = 2.80
 Log Kow (Exper. database match) = 3.42
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 224.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 34.71 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.183 (Modified Grain method)
 MP (exp database): 90.1 deg C
 BP (exp database): 189.5 deg C
 VP (exp database): 2.70E-01 mm Hg at 25 deg C
 Subcooled liquid VP: 1.19 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 9.588
 log Kow used: 3.42 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 240 mg/L (30 deg C)
 Exper. Ref: GROSS,PM & SAYLOR,JH (1931)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 277.28 mg/L
 Wat Sol (Exper. database match) = 240.00
 Exper. Ref: GROSS,PM & SAYLOR,JH (1931)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.30E-005 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 4.91E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.328E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.42 (exp database)
 Log Kaw used: -1.697 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 5.117
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2211
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3700 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.3574 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1802
 Biowin6 (MITI Non-Linear Model): 0.0001
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.9382
 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): 159 Pa (1.19 mm Hg)
 Log Koa (Koawin est ): 5.117
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.89E-008 
 Octanol/air (Koa) model: 3.21E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.83E-007 
 Mackay model : 1.51E-006 
 Octanol/air (Koa) model: 2.57E-006 

 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): 1.1E-006 (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 = 1.933 (BCF = 85.78)
 log Kow used: 3.42 (expkow database)

 Volatilization from Water:
 Henry LC: 0.000491 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 4.03 hours
 Half-Life from Model Lake : 196.7 hours (8.194 days)

 Removal In Wastewater Treatment:
 Total removal: 26.42 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 10.23 percent
 Total to Air: 16.05 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 6.29 1e+005 1000 
 Water 11.7 900 1000 
 Soil 81.3 1.8e+003 1000 
 Sediment 0.7 8.1e+003 0 
 Persistence Time: 870 hr




 

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