ChemSpider 2D Image | 2-(Bromomethyl)-3-methyl-1,3-butadiene | C6H9Br


  • Molecular FormulaC6H9Br
  • Average mass161.040 Da
  • Monoisotopic mass159.988754 Da
  • ChemSpider ID484081

More details:

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

1,3-Butadiene, 2-(bromomethyl)-3-methyl- [ACD/Index Name]
2-(Brommethyl)-3-methyl-1,3-butadien [German] [ACD/IUPAC Name]
2-(Bromomethyl)-3-methyl-1,3-butadiene [ACD/IUPAC Name]
2-(Bromométhyl)-3-méthyl-1,3-butadiène [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 158.5±9.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 46.1±10.2 °C
Index of Refraction: 1.474
Molar Refractivity: 36.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 91.43
ACD/KOC (pH 5.5): 881.77
ACD/LogD (pH 7.4): 2.88
ACD/BCF (pH 7.4): 91.43
ACD/KOC (pH 7.4): 881.77
Polar Surface Area: 0 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 25.5±3.0 dyne/cm
Molar Volume: 130.5±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -61.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  73.49
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219.83 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.172E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -0.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6247
   Biowin2 (Non-Linear Model)     :   0.0236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8722  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6508  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4044
   Biowin6 (MITI Non-Linear Model):   0.1075
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8475
 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):  1.36E+003 Pa (10.2 mm Hg)
  Log Koa (Koawin est  ): 3.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-009 
       Octanol/air (Koa) model:  8.02E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-008 
       Mackay model           :  1.76E-007 
       Octanol/air (Koa) model:  6.41E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3175 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.738500 E-17 cm3/molecule-sec
      Half-Life =     0.242 Days (at 7E11 mol/cm3)
      Half-Life =      5.804 Hrs
   Fraction sorbed to airborne particulates (phi): 1.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  206.4
      Log Koc:  2.315 

 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 = 1.973 (BCF = 93.92)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.0221 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.329  hours
    Half-Life from Model Lake :      120.9  hours   (5.038 days)

 Removal In Wastewater Treatment:
    Total removal:              90.11  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     7.11  percent
    Total to Air:               82.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            1.68         1000       
   Water     41.5            360          1000       
   Soil      55.6            720          1000       
   Sediment  1.73            3.24e+003    0          
     Persistence Time: 149 hr


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