ChemSpider 2D Image | 2-Bromobicyclo[2.2.2]octane | C8H13Br

2-Bromobicyclo[2.2.2]octane

  • Molecular FormulaC8H13Br
  • Average mass189.093 Da
  • Monoisotopic mass188.020050 Da
  • ChemSpider ID306386

More details:

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

2534-78-3 [RN]
2-Brombicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
2-Bromobicyclo[2.2.2]octane [ACD/IUPAC Name]
2-Bromobicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
Bicyclo[2.2.2]octane, 2-bromo- [ACD/Index Name]

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

NSC403108 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 206.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.5±3.0 kJ/mol
Flash Point: 77.5±8.4 °C
Index of Refraction: 1.535
Molar Refractivity: 42.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 230.85
ACD/KOC (pH 5.5): 1711.10
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 230.85
ACD/KOC (pH 7.4): 1711.10
Polar Surface Area: 0 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 36.8±3.0 dyne/cm
Molar Volume: 137.3±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.647  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.82
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-002  atm-m3/mole
   Group Method:   1.20E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.002E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -0.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.139
      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)    :   0.3823
   Biowin6 (MITI Non-Linear Model):   0.0633
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7135
 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):  79.1 Pa (0.593 mm Hg)
  Log Koa (Koawin est  ): 4.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-008 
       Octanol/air (Koa) model:  3.38E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  2.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9627 E-12 cm3/molecule-sec
      Half-Life =     0.894 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.729 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  874.8
      Log Koc:  2.942 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.786E-012  L/mol-sec
  Kb Half-Life at pH 8: 1.229E+010  years  
  Kb Half-Life at pH 7: 1.229E+011  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.246 (BCF = 176.3)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.0012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.074  hours
    Half-Life from Model Lake :      137.9  hours   (5.747 days)

 Removal In Wastewater Treatment:
    Total removal:              46.08  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    19.65  percent
    Total to Air:               26.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.88            21.5         1000       
   Water     16.5            360          1000       
   Soil      79.1            720          1000       
   Sediment  1.46            3.24e+003    0          
     Persistence Time: 405 hr

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