ChemSpider 2D Image | 8-Bromo-2,6-dimethyl-1-octene | C10H19Br

8-Bromo-2,6-dimethyl-1-octene

  • Molecular FormulaC10H19Br
  • Average mass219.162 Da
  • Monoisotopic mass218.067001 Da
  • ChemSpider ID2031686

More details:

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

1-Octene, 8-bromo-2,6-dimethyl- [ACD/Index Name]
8-Brom-2,6-dimethyl-1-octen [German] [ACD/IUPAC Name]
8-Bromo-2,6-dimethyl-1-octene [ACD/IUPAC Name]
8-Bromo-2,6-diméthyl-1-octène [French] [ACD/IUPAC Name]
8-bromo-2,6-dimethyloct-1-ene
8-bromo-2,6-dimethyloct-1-ene (en)
91138-66-8 [RN]
MFCD01110893

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 233.5±19.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 45.1±3.0 kJ/mol
    Flash Point: 91.7±13.0 °C
    Index of Refraction: 1.463
    Molar Refractivity: 55.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 4.47
    ACD/BCF (pH 5.5): 1468.92
    ACD/KOC (pH 5.5): 6434.79
    ACD/LogD (pH 7.4): 4.47
    ACD/BCF (pH 7.4): 1468.92
    ACD/KOC (pH 7.4): 6434.79
    Polar Surface Area: 0 Å2
    Polarizability: 22.1±0.5 10-24cm3
    Surface Tension: 28.0±3.0 dyne/cm
    Molar Volume: 202.1±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.7827
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.56E-002  atm-m3/mole
   Group Method:   5.11E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.105E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  0.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5970
   Biowin2 (Non-Linear Model)     :   0.0105
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7438  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5669  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3665
   Biowin6 (MITI Non-Linear Model):   0.0985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8531
 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):  37.1 Pa (0.278 mm Hg)
  Log Koa (Koawin est  ): 4.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E-008 
       Octanol/air (Koa) model:  1.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.92E-006 
       Mackay model           :  6.47E-006 
       Octanol/air (Koa) model:  1.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.4634 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.159 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 4.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2340
      Log Koc:  3.369 

 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 = 3.490 (BCF = 3094)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.0511 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.528  hours
    Half-Life from Model Lake :      140.8  hours   (5.867 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.81  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    62.99  percent
    Total to Air:               33.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.222           3.63         1000       
   Water     6.09            900          1000       
   Soil      59              1.8e+003     1000       
   Sediment  34.7            8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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