ChemSpider 2D Image | (1Z)-1,2-Dibromocyclooctene | C8H12Br2

(1Z)-1,2-Dibromocyclooctene

  • Molecular FormulaC8H12Br2
  • Average mass267.989 Da
  • Monoisotopic mass265.930573 Da
  • ChemSpider ID556917

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-1,2-Dibromcycloocten [German] [ACD/IUPAC Name]
(1Z)-1,2-Dibromocyclooctene [ACD/IUPAC Name]
(1Z)-1,2-Dibromocyclooctène [French] [ACD/IUPAC Name]
Cyclooctene, 1,2-dibromo-, (1Z)- [ACD/Index Name]
cis 1,2-Dibromo-cyclooctene

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

Density: 1.7±0.1 g/cm3
Boiling Point: 266.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.4±3.0 kJ/mol
Flash Point: 128.7±26.6 °C
Index of Refraction: 1.565
Molar Refractivity: 52.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.92
ACD/LogD (pH 5.5): 4.31
ACD/BCF (pH 5.5): 1118.79
ACD/KOC (pH 5.5): 5295.33
ACD/LogD (pH 7.4): 4.31
ACD/BCF (pH 7.4): 1118.79
ACD/KOC (pH 7.4): 5295.33
Polar Surface Area: 0 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 41.8±3.0 dyne/cm
Molar Volume: 159.9±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  266.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0114  (Modified Grain method)
    Subcooled liquid VP: 0.019 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):  1.715
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  132.98 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 :   8.24E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -0.473  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5276
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2267
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8342
 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):  2.53 Pa (0.019 mm Hg)
  Log Koa (Koawin est  ): 5.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-006 
       Octanol/air (Koa) model:  3.92E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-005 
       Mackay model           :  9.47E-005 
       Octanol/air (Koa) model:  3.13E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3858 E-12 cm3/molecule-sec
      Half-Life =     0.695 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.342 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.144917 E-17 cm3/molecule-sec
      Half-Life =     7.908 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 6.87E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  743.3
      Log Koc:  2.871 

 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 = 2.942 (BCF = 874.3)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  0.00824 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.787  hours
    Half-Life from Model Lake :      156.8  hours   (6.532 days)

 Removal In Wastewater Treatment:
    Total removal:              86.91  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    51.13  percent
    Total to Air:               35.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             15.3         1000       
   Water     8.45            900          1000       
   Soil      79.8            1.8e+003     1000       
   Sediment  10.7            8.1e+003     0          
     Persistence Time: 931 hr

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