ChemSpider 2D Image | 2-(Bromomethyl)-1-butene | C5H9Br

2-(Bromomethyl)-1-butene

  • Molecular FormulaC5H9Br
  • Average mass149.029 Da
  • Monoisotopic mass147.988754 Da
  • ChemSpider ID9237691

More details:

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

1-Butene, 2-(bromomethyl)- [ACD/Index Name]
2-(Brommethyl)-1-buten [German] [ACD/IUPAC Name]
2-(Bromomethyl)-1-butene [ACD/IUPAC Name]
2-(Bromométhyl)-1-butène [French] [ACD/IUPAC Name]
2-(bromomethyl)but-1-ene
59032-45-0 [RN]
atoms 6 bonds 5
MFCD20621327

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 122.9±9.0 °C at 760 mmHg
    Vapour Pressure: 16.5±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 34.6±3.0 kJ/mol
    Flash Point: 24.5±10.2 °C
    Index of Refraction: 1.458
    Molar Refractivity: 32.5±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 2.64
    ACD/BCF (pH 5.5): 59.42
    ACD/KOC (pH 5.5): 647.71
    ACD/LogD (pH 7.4): 2.64
    ACD/BCF (pH 7.4): 59.42
    ACD/KOC (pH 7.4): 647.71
    Polar Surface Area: 0 Å2
    Polarizability: 12.9±0.5 10-24cm3
    Surface Tension: 25.8±3.0 dyne/cm
    Molar Volume: 119.1±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) =  3.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  117.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -64.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  21  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  186.6
       log Kow used: 3.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  411.98 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 :   2.32E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.207E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.06  (KowWin est)
  Log Kaw used:  -0.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6304
   Biowin2 (Non-Linear Model)     :   0.0279
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8988  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6681  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4771
   Biowin6 (MITI Non-Linear Model):   0.1982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0205
 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):  2.63E+003 Pa (19.7 mm Hg)
  Log Koa (Koawin est  ): 3.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E-009 
       Octanol/air (Koa) model:  2.97E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.13E-008 
       Mackay model           :  9.14E-008 
       Octanol/air (Koa) model:  2.38E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.4268 E-12 cm3/molecule-sec
      Half-Life =     0.265 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.175 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.023750 E-17 cm3/molecule-sec
      Half-Life =     1.119 Days (at 7E11 mol/cm3)
      Half-Life =     26.866 Hrs
   Fraction sorbed to airborne particulates (phi): 6.63E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  130.8
      Log Koc:  2.117 

 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 = 1.656 (BCF = 45.33)
       log Kow used: 3.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.0232 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.277  hours
    Half-Life from Model Lake :      116.3  hours   (4.845 days)

 Removal In Wastewater Treatment:
    Total removal:              90.22  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     3.17  percent
    Total to Air:               87.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.13            5.14         1000       
   Water     58.7            360          1000       
   Soil      35.1            720          1000       
   Sediment  1.1             3.24e+003    0          
     Persistence Time: 105 hr

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