ChemSpider 2D Image | 3-Bromo-3-methyl-1-butene | C5H9Br

3-Bromo-3-methyl-1-butene

  • Molecular FormulaC5H9Br
  • Average mass149.029 Da
  • Monoisotopic mass147.988754 Da
  • ChemSpider ID9128896

More details:

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

1-Butene, 3-bromo-3-methyl- [ACD/Index Name]
3-Brom-3-methyl-1-buten [German] [ACD/IUPAC Name]
3-Bromo-3-methyl-1-butene [ACD/IUPAC Name]
3-Bromo-3-méthyl-1-butène [French] [ACD/IUPAC Name]
865-58-7 [RN]
1,1-Dimethylallyl bromide
2-bromo-2-methyl-but-3-ene
3-bromo-3-methylbut-1-ene
MFCD31380070

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 108.7±9.0 °C at 760 mmHg
    Vapour Pressure: 30.0±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 33.3±3.0 kJ/mol
    Flash Point: 19.9±6.7 °C
    Index of Refraction: 1.459
    Molar Refractivity: 32.6±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.49
    ACD/LogD (pH 5.5): 2.41
    ACD/BCF (pH 5.5): 40.14
    ACD/KOC (pH 5.5): 489.18
    ACD/LogD (pH 7.4): 2.41
    ACD/BCF (pH 7.4): 40.14
    ACD/KOC (pH 7.4): 489.18
    Polar Surface Area: 0 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 25.1±3.0 dyne/cm
    Molar Volume: 119.4±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  100.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  42.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  259.3
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  617.01 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 :   1.96E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.237E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -0.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.986
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4465
   Biowin2 (Non-Linear Model)     :   0.0051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6867  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4525
   Biowin6 (MITI Non-Linear Model):   0.1407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4812
 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):  5.44E+003 Pa (40.8 mm Hg)
  Log Koa (Koawin est  ): 2.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.51E-010 
       Octanol/air (Koa) model:  2.38E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-008 
       Mackay model           :  4.41E-008 
       Octanol/air (Koa) model:  1.9E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.5720 E-12 cm3/molecule-sec
      Half-Life =     0.403 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.830 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.528 (BCF = 33.69)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.0196 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.282  hours
    Half-Life from Model Lake :      116.4  hours   (4.848 days)

 Removal In Wastewater Treatment:
    Total removal:              88.57  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     2.35  percent
    Total to Air:               86.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.03            9.1          1000       
   Water     64.4            900          1000       
   Soil      26.5            1.8e+003     1000       
   Sediment  1.15            8.1e+003     0          
     Persistence Time: 123 hr

    Click to predict properties on the Chemicalize site


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