ChemSpider 2D Image | 3-Bromooctane | C8H17Br

3-Bromooctane

  • Molecular FormulaC8H17Br
  • Average mass193.125 Da
  • Monoisotopic mass192.051361 Da
  • ChemSpider ID71469

More details:

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

3-Bromoctan [German] [ACD/IUPAC Name]
3-Bromooctane [ACD/IUPAC Name]
3-Bromooctane [French] [ACD/IUPAC Name]
999-64-4 [RN]
Octane, 3-bromo- [ACD/Index Name]
213-664-3 [EINECS]
6651-07-6 [RN]
MFCD00039185

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1049 (estimated with error: 62) NIST Spectra mainlib_119051
      1053 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 100 m; Column type: Capillary; Start T: 50 C; CAS no: 999644; Active phase: Squalane; Data type: Kovats RI; Authors: Gaumann, T.; Bonzo, R., The gas-chromatographic retention indices of deuterated compounds, Helv. Chim. Acta, 56(3), 1973, 1165-1176.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 190.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.7±0.4 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 56.1±10.4 °C
Index of Refraction: 1.450
Molar Refractivity: 46.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.68
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1385.38
ACD/KOC (pH 5.5): 6170.67
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1385.38
ACD/KOC (pH 7.4): 6170.67
Polar Surface Area: 0 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 174.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  178.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.288
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.885 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.17E-002  atm-m3/mole
   Group Method:   6.29E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.820E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  0.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7179
   Biowin2 (Non-Linear Model)     :   0.0884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0997  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8735  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4316
   Biowin6 (MITI Non-Linear Model):   0.1796
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6824
 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):  176 Pa (1.32 mm Hg)
  Log Koa (Koawin est  ): 4.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.7E-008 
       Octanol/air (Koa) model:  3.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.16E-007 
       Mackay model           :  1.36E-006 
       Octanol/air (Koa) model:  2.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.0894 E-12 cm3/molecule-sec
      Half-Life =     1.756 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.078 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.9E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  820.7
      Log Koc:  2.914 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.781E-009  L/mol-sec
  Kb Half-Life at pH 8: 5.809E+006  years  
  Kb Half-Life at pH 7: 5.809E+007  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.796 (BCF = 625.1)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0629 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.431  hours
    Half-Life from Model Lake :      132.1  hours   (5.506 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.17  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    36.26  percent
    Total to Air:               60.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.78            42.1         1000       
   Water     20              360          1000       
   Soil      63.8            720          1000       
   Sediment  8.37            3.24e+003    0          
     Persistence Time: 305 hr

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