ChemSpider 2D Image | (1Z)-5-Bromocyclooctene | C8H13Br

(1Z)-5-Bromocyclooctene

  • Molecular FormulaC8H13Br
  • Average mass189.093 Da
  • Monoisotopic mass188.020050 Da
  • ChemSpider ID10191389

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z)-5-Bromcycloocten [German] [ACD/IUPAC Name]
(1Z)-5-Bromocyclooctene [ACD/IUPAC Name]
(1Z)-5-Bromocyclooctène [French] [ACD/IUPAC Name]
Cyclooctene, 5-bromo-, (1Z)- [ACD/Index Name]
(Z)-5-Bromcycloocten
(Z)-5-Bromocyclooct-1-ene
17223-82-4 [RN]
4103-12-2 [RN]
5-Bromocyclooct-1-ene
5-Bromocyclooctene [ACD/IUPAC Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 207.6±29.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.6±3.0 kJ/mol
    Flash Point: 81.0±13.9 °C
    Index of Refraction: 1.504
    Molar Refractivity: 44.3±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.65
    ACD/BCF (pH 5.5): 350.04
    ACD/KOC (pH 5.5): 2305.05
    ACD/LogD (pH 7.4): 3.65
    ACD/BCF (pH 7.4): 350.04
    ACD/KOC (pH 7.4): 2305.05
    Polar Surface Area: 0 Å2
    Polarizability: 17.6±0.5 10-24cm3
    Surface Tension: 33.3±3.0 dyne/cm
    Molar Volume: 149.6±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) =  4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  205.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.393  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.54
       log Kow used: 4.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-002  atm-m3/mole
   Group Method:   1.90E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.798E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.21  (KowWin est)
  Log Kaw used:  -0.010  (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)         :   0.6114
   Biowin2 (Non-Linear Model)     :   0.0160
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8102  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6103  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3698
   Biowin6 (MITI Non-Linear Model):   0.0848
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4875
 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):  48.4 Pa (0.363 mm Hg)
  Log Koa (Koawin est  ): 4.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.2E-008 
       Octanol/air (Koa) model:  4.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.24E-006 
       Mackay model           :  4.96E-006 
       Octanol/air (Koa) model:  3.26E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9894 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 3.6E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  911.6
      Log Koc:  2.960 

 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 = 2.544 (BCF = 349.8)
       log Kow used: 4.21 (estimated)

 Volatilization from Water:
    Henry LC:  0.0019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.827  hours
    Half-Life from Model Lake :      135.2  hours   (5.635 days)

 Removal In Wastewater Treatment:
    Total removal:              61.95  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    34.00  percent
    Total to Air:               27.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.177           1.03         1000       
   Water     15.9            360          1000       
   Soil      80.8            720          1000       
   Sediment  3.2             3.24e+003    0          
     Persistence Time: 408 hr

    Click to predict properties on the Chemicalize site


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