ChemSpider 2D Image | 2-Bromohexane | C6H13Br

2-Bromohexane

  • Molecular FormulaC6H13Br
  • Average mass165.071 Da
  • Monoisotopic mass164.020050 Da
  • ChemSpider ID17757

More details:






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

2-Bromhexan [German] [ACD/IUPAC Name]
2-Bromohexane [ACD/IUPAC Name]
2-Bromohexane [French] [ACD/IUPAC Name]
Hexane, 2-bromo- [ACD/Index Name]
[3377-86-4]
141126-38-7 [RN]
222-173-3 [EINECS]
2-bromohexane, 98%
2-Hexyl bromide
3377-86-4 [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      850 (estimated with error: 62) NIST Spectra mainlib_125117, replib_6136, replib_236730
      934 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 3377864; Active phase: Apiezon L; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      941 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 3377864; Active phase: Apiezon L; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      952 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 3377864; Active phase: Apiezon L; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      1069 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 75 C; CAS no: 3377864; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      1077 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 100 C; CAS no: 3377864; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri
      1091 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 125 C; CAS no: 3377864; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW DMCS; Data type: Kovats RI; Authors: Castello, G.; D'Amato, G., Gas Chromatography Separation and Identification of Linear and Branched-Chain Alkyl Bromides, J. Chromatogr., 324, 1985, 363-371.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 144.0±8.0 °C at 760 mmHg
Vapour Pressure: 6.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.5±3.0 kJ/mol
Flash Point: 40.1±10.4 °C
Index of Refraction: 1.445
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.62
ACD/LogD (pH 5.5): 3.33
ACD/BCF (pH 5.5): 198.19
ACD/KOC (pH 5.5): 1534.12
ACD/LogD (pH 7.4): 3.33
ACD/BCF (pH 7.4): 198.19
ACD/KOC (pH 7.4): 1534.12
Polar Surface Area: 0 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 26.6±3.0 dyne/cm
Molar Volume: 141.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  134.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.69  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  144 deg C
    VP  (exp database):  7.24E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  59.35
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-002  atm-m3/mole
   Group Method:   3.15E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.448E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  0.156  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7312
   Biowin2 (Non-Linear Model)     :   0.1262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1617  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9140  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4162
   Biowin6 (MITI Non-Linear Model):   0.1724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6304
 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):  965 Pa (7.24 mm Hg)
  Log Koa (Koawin est  ): 3.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.11E-009 
       Octanol/air (Koa) model:  6.22E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-007 
       Mackay model           :  2.49E-007 
       Octanol/air (Koa) model:  4.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9883 E-12 cm3/molecule-sec
      Half-Life =     2.682 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.182 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.8E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.418E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.549E+005  years  
  Kb Half-Life at pH 7: 1.549E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.040 (BCF = 109.6)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.0315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.335  hours
    Half-Life from Model Lake :      122.3  hours   (5.096 days)

 Removal In Wastewater Treatment:
    Total removal:              92.89  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     8.27  percent
    Total to Air:               84.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       20.6            64.4         1000       
   Water     35.3            360          1000       
   Soil      42.3            720          1000       
   Sediment  1.77            3.24e+003    0          
     Persistence Time: 175 hr




                    

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