ChemSpider 2D Image | 1-Bromo-2-(bromomethyl)-2-methylbutane | C6H12Br2

1-Bromo-2-(bromomethyl)-2-methylbutane

  • Molecular FormulaC6H12Br2
  • Average mass243.967 Da
  • Monoisotopic mass241.930557 Da
  • ChemSpider ID242583

More details:

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

1-Brom-2-(brommethyl)-2-methylbutan [German] [ACD/IUPAC Name]
1-Bromo-2-(bromomethyl)-2-methylbutane [ACD/IUPAC Name]
1-Bromo-2-(bromométhyl)-2-méthylbutane [French] [ACD/IUPAC Name]
Butane, 4-bromo-3-(bromomethyl)-3-methyl- [ACD/Index Name]
500541-53-7 [RN]
MFCD21928238

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

NSC122676 [DBID]
NSC139132 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 204.3±8.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.3±3.0 kJ/mol
Flash Point: 77.9±17.7 °C
Index of Refraction: 1.500
Molar Refractivity: 45.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 3.51
ACD/BCF (pH 5.5): 273.13
ACD/KOC (pH 5.5): 1930.00
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 273.13
ACD/KOC (pH 7.4): 1930.00
Polar Surface Area: 0 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 154.0±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.642  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.81
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.553 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.03E-003  atm-m3/mole
   Group Method:   7.39E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.609E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -0.783  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3551
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5058  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4131  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3965
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1388
 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):  78.4 Pa (0.588 mm Hg)
  Log Koa (Koawin est  ): 4.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-008 
       Octanol/air (Koa) model:  1.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-006 
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  8.63E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.1267 E-12 cm3/molecule-sec
      Half-Life =     5.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    60.352 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  381.3
      Log Koc:  2.581 

 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 = 2.275 (BCF = 188.5)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000739 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.831  hours
    Half-Life from Model Lake :      161.9  hours   (6.744 days)

 Removal In Wastewater Treatment:
    Total removal:              40.32  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    21.55  percent
    Total to Air:               18.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.71            121          1000       
   Water     10.1            900          1000       
   Soil      84.4            1.8e+003     1000       
   Sediment  1.72            8.1e+003     0          
     Persistence Time: 917 hr

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