ChemSpider 2D Image | 5-Bromo-2-methyl-1-pentene | C6H11Br

5-Bromo-2-methyl-1-pentene

  • Molecular FormulaC6H11Br
  • Average mass163.055 Da
  • Monoisotopic mass162.004410 Da
  • ChemSpider ID9964212

More details:

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

1-Pentene, 5-bromo-2-methyl- [ACD/Index Name]
5-Brom-2-methyl-1-penten [German] [ACD/IUPAC Name]
5-Bromo-2-methyl-1-pentene [ACD/IUPAC Name]
5-Bromo-2-méthyl-1-pentène [French] [ACD/IUPAC Name]
5-Bromo-2-methylpent-1-ene
1-brom-4-methyl-4-penten
1-bromo-4-methyl-4-pentene
41182-50-7 [RN]
4-methyl-4-pentenyl bromide
5-bromo-2-methyl-1-pentene(wx630324)
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 150.4±9.0 °C at 760 mmHg
    Vapour Pressure: 4.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 37.1±3.0 kJ/mol
    Flash Point: 41.2±10.2 °C
    Index of Refraction: 1.460
    Molar Refractivity: 37.1±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.40
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 104.34
    ACD/KOC (pH 5.5): 969.21
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 104.34
    ACD/KOC (pH 7.4): 969.21
    Polar Surface Area: 0 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 26.6±3.0 dyne/cm
    Molar Volume: 135.7±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  140.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -51.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  61.44
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.08E-002  atm-m3/mole
   Group Method:   1.07E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.741E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  0.100  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6237
   Biowin2 (Non-Linear Model)     :   0.0230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8678  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4848
   Biowin6 (MITI Non-Linear Model):   0.2022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0465
 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):  967 Pa (7.25 mm Hg)
  Log Koa (Koawin est  ): 3.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.1E-009 
       Octanol/air (Koa) model:  6.92E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.12E-007 
       Mackay model           :  2.48E-007 
       Octanol/air (Koa) model:  5.53E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5350 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.398 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 1.8E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  230.3
      Log Koc:  2.362 

 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 = 2.035 (BCF = 108.3)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.0107 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.373  hours
    Half-Life from Model Lake :        122  hours   (5.085 days)

 Removal In Wastewater Treatment:
    Total removal:              82.07  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     8.91  percent
    Total to Air:               73.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            3.97         1000       
   Water     28.3            360          1000       
   Soil      68.7            720          1000       
   Sediment  1.39            3.24e+003    0          
     Persistence Time: 220 hr

    Click to predict properties on the Chemicalize site


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