ChemSpider 2D Image | Alpine borane | C18H31B

Alpine borane

  • Molecular FormulaC18H31B
  • Average mass258.250 Da
  • Monoisotopic mass258.251892 Da
  • ChemSpider ID17206399
  • defined stereocentres - 4 of 6 defined stereocentres


More details:






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

73624-47-2 [RN]
9-[(1S,2S,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-3-yl]-9-borabicyclo[3.3.1]nonan [German] [ACD/IUPAC Name]
9-[(1S,2S,3R,5S)-2,6,6-Trimethylbicyclo[3.1.1]hept-3-yl]-9-borabicyclo[3.3.1]nonane [ACD/IUPAC Name]
9-[(1S,2S,3R,5S)-2,6,6-Triméthylbicyclo[3.1.1]hept-3-yl]-9-borabicyclo[3.3.1]nonane [French] [ACD/IUPAC Name]
9-Borabicyclo[3.3.1]nonane, 9-[(1S,2S,3R,5S)-2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]- [ACD/Index Name]
Alpine borane
R-Alpine-Borane
アルピンボラン [Japanese]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 336.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.7±3.0 kJ/mol
Flash Point: 157.2±18.7 °C
Index of Refraction: 1.496
Molar Refractivity: 80.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
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
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 31.1±5.0 dyne/cm
Molar Volume: 275.9±5.0 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) =  7.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0013  (Modified Grain method)
    Subcooled liquid VP: 0.00354 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):  0.007567
       log Kow used: 7.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020058 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]:  5.838E-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)         :   0.4407
   Biowin2 (Non-Linear Model)     :   0.0846
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4163  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3217  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2452
   Biowin6 (MITI Non-Linear Model):   0.0337
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4603
 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):  0.472 Pa (0.00354 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00023 
       Mackay model           :  0.000508 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9531 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.853E+005
      Log Koc:  5.455 

 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 = 4.054 (BCF = 1.134e+004)
       log Kow used: 7.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.0584 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.656  hours
    Half-Life from Model Lake :      152.8  hours   (6.367 days)

 Removal In Wastewater Treatment:
    Total removal:              94.16  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    92.21  percent
    Total to Air:                1.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.127           8.87         1000       
   Water     1.96            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.03e+003 hr




                    

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