ChemSpider 2D Image | Triisopropylborane | C9H21B

Triisopropylborane

  • Molecular FormulaC9H21B
  • Average mass140.074 Da
  • Monoisotopic mass140.173630 Da
  • ChemSpider ID120905

More details:






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

Borane, tris(1-methylethyl)- [ACD/Index Name]
Triisopropylboran [German] [ACD/IUPAC Name]
Triisopropylborane [ACD/IUPAC Name]
Triisopropylborane [French] [ACD/IUPAC Name]
1776-66-5 [RN]
Tris(1-methylethyl)borane

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

Density: 0.7±0.1 g/cm3
Boiling Point: 155.5±9.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 47.8±18.7 °C
Index of Refraction: 1.386
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 169.97
ACD/KOC (pH 5.5): 1374.40
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 169.97
ACD/KOC (pH 7.4): 1374.40
Polar Surface Area: 0 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 19.3±3.0 dyne/cm
Molar Volume: 200.2±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  99.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -96.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  44  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.926
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.278 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]:  8.170E-001 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)         :   0.6809
   Biowin2 (Non-Linear Model)     :   0.7349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8896  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1459
   Biowin6 (MITI Non-Linear Model):   0.1543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1389
 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):  5.59E+003 Pa (41.9 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.37E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.94E-008 
       Mackay model           :  4.3E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.7337 E-12 cm3/molecule-sec
      Half-Life =     1.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.186 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.12E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  993.5
      Log Koc:  2.997 

 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 = 2.840 (BCF = 691.3)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.817 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      1.209  hours
    Half-Life from Model Lake :      112.4  hours   (4.684 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.77  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:    36.86  percent
    Total to Air:               62.80  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       14.6            26.4         1000       
   Water     41.4            360          1000       
   Soil      24.3            720          1000       
   Sediment  19.7            3.24e+003    0          
     Persistence Time: 147 hr




                    

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