ChemSpider 2D Image | 1-Bromo-2,2-dimethylhexane | C8H17Br

1-Bromo-2,2-dimethylhexane

  • Molecular FormulaC8H17Br
  • Average mass193.125 Da
  • Monoisotopic mass192.051361 Da
  • ChemSpider ID14583692

More details:

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

1-Brom-2,2-dimethylhexan [German] [ACD/IUPAC Name]
1-Bromo-2,2-dimethylhexane [ACD/IUPAC Name]
1-Bromo-2,2-diméthylhexane [French] [ACD/IUPAC Name]
Hexane, 1-bromo-2,2-dimethyl- [ACD/Index Name]
101419-70-9 [RN]
MFCD20624177

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 182.1±8.0 °C at 760 mmHg
    Vapour Pressure: 1.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.1±3.0 kJ/mol
    Flash Point: 55.3±13.6 °C
    Index of Refraction: 1.451
    Molar Refractivity: 46.8±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.50
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 523.21
    ACD/KOC (pH 5.5): 3073.48
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 523.21
    ACD/KOC (pH 7.4): 3073.48
    Polar Surface Area: 0 Å2
    Polarizability: 18.6±0.5 10-24cm3
    Surface Tension: 27.4±3.0 dyne/cm
    Molar Volume: 173.8±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6.771
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.923 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:   7.73E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.919E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  0.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.098
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5339
   Biowin2 (Non-Linear Model)     :   0.0170
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8876  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7201  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5008
   Biowin6 (MITI Non-Linear Model):   0.1930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4085
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  257 Pa (1.93 mm Hg)
  Log Koa (Koawin est  ): 4.098
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  3.08E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-007 
       Mackay model           :  9.33E-007 
       Octanol/air (Koa) model:  2.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.7984 E-12 cm3/molecule-sec
      Half-Life =     2.229 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-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 = 2.767 (BCF = 584.8)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.0773 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.429  hours
    Half-Life from Model Lake :      132.1  hours   (5.505 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              97.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:    34.56  percent
    Total to Air:               62.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.1            53.5         1000       
   Water     21.7            360          1000       
   Soil      60              720          1000       
   Sediment  8.29            3.24e+003    0          
     Persistence Time: 282 hr

    Click to predict properties on the Chemicalize site


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