ChemSpider 2D Image | 1-Brom-3,3-dimethylbutan | C6H13Br

1-Brom-3,3-dimethylbutan

  • Molecular FormulaC6H13Br
  • Average mass165.071 Da
  • Monoisotopic mass164.020050 Da
  • ChemSpider ID120839

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

1-Brom-3,3-dimethylbutan
1-Brom-3,3-dimethylbutan [German] [ACD/IUPAC Name]
1-Bromo-3,3-dimethylbutane [ACD/IUPAC Name]
1-Bromo-3,3-diméthylbutane [French] [ACD/IUPAC Name]
Butane, 1-bromo-3,3-dimethyl- [ACD/Index Name]
[1647-23-0]
1647-23-0 [RN]
1-Bromo-3,3-dimethyl-butane
1-bromo-3,3-dimethylbutane HBr
1-Bromo-3,3-dimethylbutane, Tech
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00060844 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 138.0±0.0 °C at 760 mmHg
Vapour Pressure: 8.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 33.1±13.6 °C
Index of Refraction: 1.446
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 220.39
ACD/KOC (pH 5.5): 1655.25
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 220.39
ACD/KOC (pH 7.4): 1655.25
Polar Surface Area: 0 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 140.8±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  125.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  63.9
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.81 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-002  atm-m3/mole
   Group Method:   3.88E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.065E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  0.156  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.364
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4389
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6512  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4915  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4855
   Biowin6 (MITI Non-Linear Model):   0.1855
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6742
 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):  1.85E+003 Pa (13.9 mm Hg)
  Log Koa (Koawin est  ): 3.364
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.62E-009 
       Octanol/air (Koa) model:  5.68E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.85E-008 
       Mackay model           :  1.29E-007 
       Octanol/air (Koa) model:  4.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3520 E-12 cm3/molecule-sec
      Half-Life =     7.911 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    94.937 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.4E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.953E-010  L/mol-sec
  Kb Half-Life at pH 8: 2.453E+007  years  
  Kb Half-Life at pH 7: 2.453E+008  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.011 (BCF = 102.5)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  0.0388 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.33  hours
    Half-Life from Model Lake :      122.2  hours   (5.094 days)

 Removal In Wastewater Treatment:
    Total removal:              94.10  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     7.56  percent
    Total to Air:               86.49  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.1            190          1000       
   Water     37.3            900          1000       
   Soil      30.8            1.8e+003     1000       
   Sediment  2.83            8.1e+003     0          
     Persistence Time: 210 hr




                    

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