Bromocyclohexane C6H11Br structure

C6H11Br structure
Molecular Formula C6H11Br
Average mass 163.055 Da
Density 1.4±0.1 g/cm3
Boiling Point 161.1±9.0 °C at 760 mmHg
Flash Point 62.8±0.0 °C
Molar Refractivity 35.5±0.3 cm3
Polarizability 14.1±0.5 10-24cm3
Surface Tension 33.9±3.0 dyne/cm
Molar Volume 120.8±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents,strong bases. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar 31031, A11593
      36/37/38 Alfa Aesar 31031, A11593
      H315-H319-H335 Alfa Aesar 31031, A11593
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar 31031, A11593
      Safety glasses, adequate ventilation. If gloves arerequired, use rubber. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 31031, A11593
      WARNING: Irritates lungs, eyes, skin Alfa Aesar 31031, A11593
  • Gas Chromatography
    • Retention Index (Kovats):

      977 (estimated with error: 62) NIST Spectra mainlib_227791, replib_5975, replib_107318, replib_158923
      1009 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108850; Active phase: Apolane; Carrier gas: He; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Evans, M.B.; Haken, J.K., Dispersion and selectivity indices of the halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 389, 1987, 240-244., Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108850; Active phase: Apolane; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
      1023 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 108850; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      1288 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column diameter: 0.25 in; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 108850; Active phase: Carbowax 20M; Substrate: Chromosorb G AW DCMS; Data type: Kovats RI; Authors: Haken, J.K.; Vernon, F., Gas chromatography of halogenated derivatives of cyclohexane, benzene and anisole, J. Chromatogr., 361, 1986, 57-61.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1023 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108850; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Du, X., Quantitative structure-property relationship study on analysis of retention index of organic compound in gas chromatography, Chemical World (Chinese), 42(8), 2001, 403-406.) NIST Spectra nist ri
      970.2 (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: 108850; 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
      969 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; CAS no: 108850; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Normal alkane RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
    • Retention Index (Linear):

      969 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 108850; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb AW; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri
      984 (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: 108850; 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
      1303 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column length: 3.05 m; Column type: Packed; Heat rate: 10 K/min; Start T: 40 C; End T: 210 C; End time: 30 min; Start time: 10 min; CAS no: 108850; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Supelcoport; Data type: Linear RI; Authors: Buchman, O.; Cao, G.-Y.; Peng, C.T., Structure assignment by retention index in gas-liquid radiochromatography of substituted cyclohexenes, J. Chromatogr., 312, 1984, 75-90.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 161.1±9.0 °C at 760 mmHg
Vapour Pressure: 3.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 62.8±0.0 °C
Index of Refraction: 1.499
Molar Refractivity: 35.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.21
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.93
ACD/KOC (pH 5.5): 1374.17
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.93
ACD/KOC (pH 7.4): 1374.17
Polar Surface Area: 0 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 120.8±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) = 3.45
 Log Kow (Exper. database match) = 3.20
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 157.84 (Adapted Stein & Brown method)
 Melting Pt (deg C): -35.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.49 (Mean VP of Antoine & Grain methods)
 MP (exp database): -56.5 deg C
 BP (exp database): 166.2 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 122.6
 log Kow used: 3.20 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 828 mg/L (25 deg C)
 Exper. Ref: MUELLER,M & KLEIN,W (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 512.9 mg/L
 Wat Sol (Exper. database match) = 828.00
 Exper. Ref: MUELLER,M & KLEIN,W (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.54E-002 atm-m3/mole
 Group Method: 3.62E-003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.358E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.20 (exp database)
 Log Kaw used: -0.201 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.401
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6237
 Biowin2 (Non-Linear Model) : 0.0230
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8678 (weeks )
 Biowin4 (Primary Survey Model) : 3.6479 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4349
 Biowin6 (MITI Non-Linear Model): 0.1565
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6345
 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): 303 Pa (2.27 mm Hg)
 Log Koa (Koawin est ): 3.401
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.91E-009 
 Octanol/air (Koa) model: 6.18E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.58E-007 
 Mackay model : 7.93E-007 
 Octanol/air (Koa) model: 4.94E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 6.1179 E-12 cm3/molecule-sec
 Half-Life = 1.748 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 20.980 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 5.75E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 268
 Log Koc: 2.428 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.528E-012 L/mol-sec
 Kb Half-Life at pH 8: 3.365E+009 years 
 Kb Half-Life at pH 7: 3.365E+010 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.764 (BCF = 58.08)
 log Kow used: 3.20 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00362 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.51 hours
 Half-Life from Model Lake : 123.5 hours (5.148 days)

 Removal In Wastewater Treatment:
 Total removal: 60.97 percent
 Total biodegradation: 0.08 percent
 Total sludge adsorption: 5.39 percent
 Total to Air: 55.50 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.18 42 1000 
 Water 24.1 360 1000 
 Soil 66.1 720 1000 
 Sediment 0.591 3.24e+003 0 
 Persistence Time: 265 hr




 

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