ChemSpider 2D Image | (2E)-1,4-Dibromo-2-butene | C4H6Br2

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

  • Molecular FormulaC4H6Br2
  • Average mass213.898 Da
  • Monoisotopic mass211.883606 Da
  • ChemSpider ID556548
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1,4-Dibromo-2-butene [ACD/IUPAC Name]
(2E)-1,4-Dibrom-2-buten [German] [ACD/IUPAC Name]
(2E)-1,4-Dibromo-2-butène [French] [ACD/IUPAC Name]
(2E)-1,4-dibromobut-2-ene
(E)-1,4-Dibromobut-2-ene
1,4-Dibromo-2-butylene
1,4-dibromobut-2-ene
212-472-7 [EINECS]
2-Butene, 1,4-dibromo-, (2E)- [ACD/Index Name]
2-Butene, 1,4-dibromo-, (E)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1719696 [DBID]
34060_FLUKA [DBID]
BRN 1719694 [DBID]
BRN 1719696 [DBID]
D39207_ALDRICH [DBID]
NCGC00091773-01 [DBID]
NSC 23187 [DBID]
TL 80 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 203.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 71.9±21.0 °C
Index of Refraction: 1.543
Molar Refractivity: 36.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.41
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.10
ACD/KOC (pH 5.5): 523.24
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.10
ACD/KOC (pH 7.4): 523.24
Polar Surface Area: 0 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 114.5±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) =  2.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -15.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.226  (Modified Grain method)
    MP  (exp database):  53.4 deg C
    BP  (exp database):  203 deg C
    Subcooled liquid VP: 0.413 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  157.3
       log Kow used: 2.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  435.04 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 :   2.01E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.044E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.78  (KowWin est)
  Log Kaw used:  -1.085  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.865
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5534
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7844  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6099  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3805
   Biowin6 (MITI Non-Linear Model):   0.0209
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4592
 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):  55.1 Pa (0.413 mm Hg)
  Log Koa (Koawin est  ): 3.865
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-008 
       Octanol/air (Koa) model:  1.8E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-006 
       Mackay model           :  4.36E-006 
       Octanol/air (Koa) model:  1.44E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0997 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  37.4894 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.878 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.424 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.070875 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.141750 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    16.169 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     8.085 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.16E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  149
      Log Koc:  2.173 

 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 = 1.439 (BCF = 27.47)
       log Kow used: 2.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00201 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.918  hours
    Half-Life from Model Lake :      143.6  hours   (5.982 days)

 Removal In Wastewater Treatment:
    Total removal:              46.53  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     2.99  percent
    Total to Air:               43.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.05            7.6          1000       
   Water     30.4            360          1000       
   Soil      66.2            720          1000       
   Sediment  0.34            3.24e+003    0          
     Persistence Time: 217 hr




                    

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