ChemSpider 2D Image | 9-Borabicyclo[3.3.1]nonane | C8H15B


  • Molecular FormulaC8H15B
  • Average mass122.016 Da
  • Monoisotopic mass122.126678 Da
  • ChemSpider ID71299

More details:

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

280-64-8 [RN]
9-BBN monomer
9-Borabicyclo[3.3.1]nonan [German] [ACD/IUPAC Name]
9-Borabicyclo[3.3.1]nonane [ACD/Index Name] [ACD/IUPAC Name] [Wiki]
9-Borabicyclo[3.3.1]nonane [French] [ACD/Index Name] [ACD/IUPAC Name]
9-Borabicyclo[3.3.1]nonane monomer
9-硼二环[3.3.1]壬烷 [Chinese]
MFCD00074742 [MDL number]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11-14/15-19-36/37 Alfa Aesar H52287
      16-26-30-43 Alfa Aesar H52287
      4.3 Alfa Aesar H52287
      Danger Alfa Aesar H52287
      DANGER: WATER REACTIVE, FLAMMABLE, burns skin and eyes Alfa Aesar H52287
      H225-H261-H314-H335-H319-EUH014-EUH019 Alfa Aesar H52287
      P210-P280-P303+P361+P353-P305+P351+P338-P310-P370+P378i Alfa Aesar H52287

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Boiling Point: 179.3±23.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.9±3.0 kJ/mol
Flash Point: 62.3±22.6 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  132.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -47.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  10.8  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  90.58
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  196.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.914E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6895
   Biowin2 (Non-Linear Model)     :   0.7818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9295  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4924
   Biowin6 (MITI Non-Linear Model):   0.5407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1949
 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):  1.35E+003 Pa (10.1 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-008 
       Mackay model           :  1.78E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2834 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.426 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.29E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  975.9
      Log Koc:  2.989 

 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 = 2.038 (BCF = 109.2)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.0191 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.161  hours
    Half-Life from Model Lake :      105.3  hours   (4.387 days)

 Removal In Wastewater Treatment:
    Total removal:              88.93  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     8.57  percent
    Total to Air:               80.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       6.85            14.9         1000       
   Water     33.6            360          1000       
   Soil      57.9            720          1000       
   Sediment  1.69            3.24e+003    0          
     Persistence Time: 184 hr


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