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Search term: MF = 'C_{8}H_{15}Br'
ChemSpider 2D Image | 6-Bromo-5,5-dimethyl-1-hexene | C8H15Br

6-Bromo-5,5-dimethyl-1-hexene

  • Molecular FormulaC8H15Br
  • Average mass191.109 Da
  • Monoisotopic mass190.035706 Da
  • ChemSpider ID8505642

More details:

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

1-Hexene, 6-bromo-5,5-dimethyl- [ACD/Index Name]
6-Brom-5,5-dimethyl-1-hexen [German] [ACD/IUPAC Name]
6-Bromo-5,5-dimethyl-1-hexene [ACD/IUPAC Name]
6-Bromo-5,5-diméthyl-1-hexène [French] [ACD/IUPAC Name]
56068-49-6 [RN]
6-bromo-5,5-dimethylhex-1-ene
MFCD20621898

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 186.6±19.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.6±3.0 kJ/mol
    Flash Point: 69.2±9.5 °C
    Index of Refraction: 1.463
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 3.77
    ACD/BCF (pH 5.5): 434.01
    ACD/KOC (pH 5.5): 2688.61
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 434.01
    ACD/KOC (pH 7.4): 2688.61
    Polar Surface Area: 0 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 27.5±3.0 dyne/cm
    Molar Volume: 168.9±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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -24.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.27  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.063
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.60E-002  atm-m3/mole
   Group Method:   2.45E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.298E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  0.274  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4265
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5937  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4756
   Biowin6 (MITI Non-Linear Model):   0.1499
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5592
 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):  276 Pa (2.07 mm Hg)
  Log Koa (Koawin est  ): 4.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E-008 
       Octanol/air (Koa) model:  3.06E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.93E-007 
       Mackay model           :  8.7E-007 
       Octanol/air (Koa) model:  2.45E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.5181 E-12 cm3/molecule-sec
      Half-Life =     0.362 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.348 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): 6.31E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  653
      Log Koc:  2.815 

 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 = 2.662 (BCF = 459.2)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.444  hours
    Half-Life from Model Lake :      131.7  hours   (5.486 days)

 Removal In Wastewater Treatment:
    Total removal:              92.95  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    31.63  percent
    Total to Air:               61.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.09            6.31         1000       
   Water     14.6            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  8.15            8.1e+003     0          
     Persistence Time: 535 hr

    Click to predict properties on the Chemicalize site


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