ChemSpider 2D Image | Tetrabromomethane | CBr4

Tetrabromomethane

  • Molecular FormulaCBr4
  • Average mass331.627 Da
  • Monoisotopic mass327.673309 Da
  • ChemSpider ID10732

More details:



Featured data source



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

558-13-4 [RN]
Carbon tetrabromide
CBr4 [Formula]
Methane, tetrabromo- [ACD/Index Name]
Tetrabrommethan [German] [ACD/IUPAC Name]
Tetrabromomethane [ACD/IUPAC Name] [Wiki]
Tétrabromométhane [French] [ACD/IUPAC Name]
209-189-6 [EINECS]
4-01-00-00085 [Beilstein]
More...

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

86770_FLUKA [DBID]
BRN 1732799 [DBID]
C11081_ALDRICH [DBID]
HSDB 2032 [DBID]
NSC 6179 [DBID]
NSC6179 [DBID]
UN2516 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • 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 Agency’s 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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