ChemSpider 2D Image | 2-Bromo-2,4,4-trimethylpentane | C8H17Br

2-Bromo-2,4,4-trimethylpentane

  • Molecular FormulaC8H17Br
  • Average mass193.125 Da
  • Monoisotopic mass192.051361 Da
  • ChemSpider ID9610334

More details:

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

2-Brom-2,4,4-trimethylpentan [German] [ACD/IUPAC Name]
2-Bromo-2,4,4-trimethylpentane [ACD/IUPAC Name]
2-Bromo-2,4,4-triméthylpentane [French] [ACD/IUPAC Name]
Pentane, 2-bromo-2,4,4-trimethyl- [ACD/Index Name]
62574-65-6 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 166.0±8.0 °C at 760 mmHg
    Vapour Pressure: 2.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.6±3.0 kJ/mol
    Flash Point: 41.2±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: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.14
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 345.62
    ACD/KOC (pH 5.5): 2284.20
    ACD/LogD (pH 7.4): 3.64
    ACD/BCF (pH 7.4): 345.62
    ACD/KOC (pH 7.4): 2284.20
    Polar Surface Area: 0 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 26.0±3.0 dyne/cm
    Molar Volume: 173.9±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) =  4.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.424
       log Kow used: 4.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.576 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:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.683E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.39  (KowWin est)
  Log Kaw used:  0.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2416
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3771  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2976  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4210
   Biowin6 (MITI Non-Linear Model):   0.0927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1548
 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):  684 Pa (5.13 mm Hg)
  Log Koa (Koawin est  ): 3.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E-009 
       Octanol/air (Koa) model:  2.39E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.58E-007 
       Mackay model           :  3.51E-007 
       Octanol/air (Koa) model:  1.91E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9227 E-12 cm3/molecule-sec
      Half-Life =     5.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    66.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.55E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  393.3
      Log Koc:  2.595 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.288E-010  L/mol-sec
  Kb Half-Life at pH 8: 4.154E+007  years  
  Kb Half-Life at pH 7: 4.154E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.681 (BCF = 480.2)
       log Kow used: 4.39 (estimated)

 Volatilization from Water:
    Henry LC:  0.0617 atm-m3/mole  (estimated by Bond 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:              96.96  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    30.83  percent
    Total to Air:               66.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.4            134          1000       
   Water     19.1            900          1000       
   Soil      57.4            1.8e+003     1000       
   Sediment  11.1            8.1e+003     0          
     Persistence Time: 409 hr

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