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Search term: MF = 'C_{6}H_{10}Br_{2}'
ChemSpider 2D Image | (3E)-1,6-Dibromo-3-hexene | C6H10Br2

(3E)-1,6-Dibromo-3-hexene

  • Molecular FormulaC6H10Br2
  • Average mass241.952 Da
  • Monoisotopic mass239.914917 Da
  • ChemSpider ID11629699

  • Double-bond stereo - Double-bond stereo

More details:

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

(3E)-1,6-Dibrom-3-hexen [German] [ACD/IUPAC Name]
(3E)-1,6-Dibromo-3-hexene [ACD/IUPAC Name]
(3E)-1,6-Dibromo-3-hexène [French] [ACD/IUPAC Name]
3-Hexene, 1,6-dibromo-, (3E)- [ACD/Index Name]
(3E)-1,6-DIBROMOHEX-3-ENE
(E)-1,6-dibromohex-3-ene
1,6-DIBROMOHEX-3-ENE
59533-63-0 [RN]
75225-40-0 [RN]
MFCD12024815

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 253.6±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.1±3.0 kJ/mol
    Flash Point: 118.5±21.0 °C
    Index of Refraction: 1.527
    Molar Refractivity: 45.4±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.17
    ACD/BCF (pH 5.5): 152.53
    ACD/KOC (pH 5.5): 1271.92
    ACD/LogD (pH 7.4): 3.17
    ACD/BCF (pH 7.4): 152.53
    ACD/KOC (pH 7.4): 1271.92
    Polar Surface Area: 0 Å2
    Polarizability: 18.0±0.5 10-24cm3
    Surface Tension: 36.4±3.0 dyne/cm
    Molar Volume: 147.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.188  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  16.12
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-003  atm-m3/mole
   Group Method:   1.62E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.713E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -0.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.598
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5400
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3959
   Biowin6 (MITI Non-Linear Model):   0.0220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5112
 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):  23.5 Pa (0.176 mm Hg)
  Log Koa (Koawin est  ): 4.598
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-007 
       Octanol/air (Koa) model:  9.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-006 
       Mackay model           :  1.02E-005 
       Octanol/air (Koa) model:  7.78E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9026 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  65.5026 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.217 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.959 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 7.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 2.195 (BCF = 156.7)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  0.000162 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.209  hours
    Half-Life from Model Lake :      209.1  hours   (8.711 days)

 Removal In Wastewater Treatment:
    Total removal:              25.70  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    19.55  percent
    Total to Air:                5.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.097           1.43         1000       
   Water     12.5            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  1.68            8.1e+003     0          
     Persistence Time: 968 hr

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