ChemSpider 2D Image | 1,8-Dibromooctane | C8H16Br2

1,8-Dibromooctane

  • Molecular FormulaC8H16Br2
  • Average mass272.021 Da
  • Monoisotopic mass269.961853 Da
  • ChemSpider ID70682

More details:






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

1,8-Dibromoctan [German] [ACD/IUPAC Name]
1,8-Dibromooctane [ACD/IUPAC Name]
1,8-Dibromooctane [French] [ACD/IUPAC Name]
Octane, 1,8-dibromo- [ACD/Index Name]
"OCTANE, 1,8-DIBROMO-"|"1,8-DIBROMOOCTANE"
[4549-32-0]
1, 8-Dibromooctane
1,8-DIBROMOOCTANE, 98%
224-912-5 [EINECS]
4549-32-0 [RN]
More...

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

34250_FLUKA [DBID]
CCRIS 4693 [DBID]
D42607_ALDRICH [DBID]
NSC 9820 [DBID]
NSC9820 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid Oxford University Chemical Safety Data (No longer updated) More details
      Not Available Novochemy [NC-37040]
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      20/21/22 Novochemy [NC-37040]
      20/21/36/37/39 Novochemy [NC-37040]
      26-37 Alfa Aesar A15651
      36/37/38 Alfa Aesar A15651
      GHS07; GHS09 Novochemy [NC-37040]
      H304; H403 Novochemy [NC-37040]
      H315-H319-H335 Alfa Aesar A15651
      IRRITANT Matrix Scientific 090725
      Irritant SynQuest 1100-9-28
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A15651
      P309+P311; P211; P242 Novochemy [NC-37040]
      R22 Novochemy [NC-37040]
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A15651
      Warning Novochemy [NC-37040]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A15651
  • Gas Chromatography
    • Retention Index (Kovats):

      1409 (estimated with error: 62) NIST Spectra mainlib_233730, replib_70979, replib_107695, replib_62223
      1541 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 4549320; Active phase: SE-30; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
      1964 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 175 C; CAS no: 4549320; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Casteignau, G.; Villessot, D., Identification par chromatographie en phase gaseuse de composes difonctionnels insatures. I. Synthese et indices de retention, Bull. Soc. Chim. Fr., 9, 1968, 3893-3903.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1522.3 (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: 4549320; 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
      1519 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 130 C; CAS no: 4549320; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Arruda, A.C.S.; Junkes, B. da.S.; Souza, E.S.; Yunes, R.A.; Heizen, V.E.F., Semi-Emlirical Topological Index to Predict Properties of Halogenated Aliphatic Compounds, J. Chemometrics, 22(3-4), 2008, 186-194.) NIST Spectra nist ri
    • Retention Index (Linear):

      1473.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 325 C; CAS no: 4549320; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sun, G.; Stremple, P., Retention index characterization of flavor, fragrance, and many other compounds on DB-1 and DB-XLB, 2003.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 271.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 154.9±17.7 °C
Index of Refraction: 1.496
Molar Refractivity: 54.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.73
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2518.18
ACD/KOC (pH 5.5): 9464.42
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2518.18
ACD/KOC (pH 7.4): 9464.42
Polar Surface Area: 0 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 35.0±3.0 dyne/cm
Molar Volume: 187.0±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) =  4.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  251.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0149  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  15.5 deg C
    BP  (exp database):  271 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.039
       log Kow used: 4.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7784 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-003  atm-m3/mole
   Group Method:   1.23E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.133E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.96  (KowWin est)
  Log Kaw used:  -0.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5257
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6559  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5260  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4917
   Biowin6 (MITI Non-Linear Model):   0.0473
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7622
 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):  2.04 Pa (0.0153 mm Hg)
  Log Koa (Koawin est  ): 5.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E-006 
       Octanol/air (Koa) model:  7.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.31E-005 
       Mackay model           :  0.000118 
       Octanol/air (Koa) model:  6.17E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3524 E-12 cm3/molecule-sec
      Half-Life =     1.455 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.457 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.54E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.176E-009  L/mol-sec
  Kb Half-Life at pH 8: 6.915E+006  years  
  Kb Half-Life at pH 7: 6.915E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.117 (BCF = 130.9)
       log Kow used: 4.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00123 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.468  hours
    Half-Life from Model Lake :      165.2  hours   (6.884 days)

 Removal In Wastewater Treatment:
    Total removal:              79.91  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    71.35  percent
    Total to Air:                7.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.49            34.9         1000       
   Water     7.48            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  15.7            8.1e+003     0          
     Persistence Time: 1.13e+003 hr




                    

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