ChemSpider 2D Image | (2E)-1,4-Dibromo-2-methyl-2-butene | C5H8Br2

(2E)-1,4-Dibromo-2-methyl-2-butene

  • Molecular FormulaC5H8Br2
  • Average mass227.925 Da
  • Monoisotopic mass225.899261 Da
  • ChemSpider ID4948662

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-1,4-Dibrom-2-methyl-2-buten [German] [ACD/IUPAC Name]
(2E)-1,4-Dibromo-2-methyl-2-butene [ACD/IUPAC Name]
(2E)-1,4-Dibromo-2-méthyl-2-butène [French] [ACD/IUPAC Name]
2-Butene, 1,4-dibromo-2-methyl-, (2E)- [ACD/Index Name]
1,4-Dibromo-2-methyl-2-butene
1,4-dibromo-2-methylbut-2-ene
16526-19-5 [RN]
18860-95-2 [RN]
2-Butene, 1,4-dibromo-2-methyl-

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

Density: 1.7±0.1 g/cm3
Boiling Point: 214.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.2±3.0 kJ/mol
Flash Point: 86.4±21.0 °C
Index of Refraction: 1.532
Molar Refractivity: 40.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 84.00
ACD/KOC (pH 5.5): 829.85
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 84.00
ACD/KOC (pH 7.4): 829.85
Polar Surface Area: 0 Å2
Polarizability: 16.1±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 130.8±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.621  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  45.17
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  221.23 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 :   3.15E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.123E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -0.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5467
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7534  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3330
   Biowin6 (MITI Non-Linear Model):   0.0139
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4531
 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):  76 Pa (0.57 mm Hg)
  Log Koa (Koawin est  ): 4.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.95E-008 
       Octanol/air (Koa) model:  4.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.43E-006 
       Mackay model           :  3.16E-006 
       Octanol/air (Koa) model:  3.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.8525 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.921375 E-17 cm3/molecule-sec
      Half-Life =     1.244 Days (at 7E11 mol/cm3)
      Half-Life =     29.851 Hrs
   Fraction sorbed to airborne particulates (phi): 2.29E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  241.3
      Log Koc:  2.382 

 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 = 1.860 (BCF = 72.5)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  0.00315 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.821  hours
    Half-Life from Model Lake :      146.5  hours   (6.102 days)

 Removal In Wastewater Treatment:
    Total removal:              58.51  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     7.01  percent
    Total to Air:               51.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            4.32         1000       
   Water     22.8            360          1000       
   Soil      75.2            720          1000       
   Sediment  0.719           3.24e+003    0          
     Persistence Time: 281 hr

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