ChemSpider 2D Image | HBpin | C6H13BO2

HBpin

  • Molecular FormulaC6H13BO2
  • Average mass127.977 Da
  • Monoisotopic mass128.100861 Da
  • ChemSpider ID2016512

More details:






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

1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl- [ACD/Index Name]
25015-63-8 [RN]
4,4,5,5-Tetramethyl-1,3,2-dioxaborolan [German] [ACD/IUPAC Name]
4,4,5,5-tetramethyl-1,3,2-dioxa-borolane
4,4,5,5-Tetramethyl-1,3,2-dioxaborolane [ACD/IUPAC Name]
4,4,5,5-Tétraméthyl-1,3,2-dioxaborolane [French] [ACD/IUPAC Name]
HBpin
MFCD00674030 [MDL number]
Pinacolborane
1186310-96-2 [RN]
More...

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

CCRIS 4693 [DBID]

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

Density:
Boiling Point: 109.9±7.0 °C at 760 mmHg
Vapour Pressure: 28.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.4±3.0 kJ/mol
Flash Point: 20.2±18.2 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#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: 18 Å2
Polarizability:
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) =  0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  108.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  30.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.94e+004
       log Kow used: 0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9226e+005 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]:  1.321E-004 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)         :   0.3188
   Biowin2 (Non-Linear Model)     :   0.0949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4921  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3562  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4683
   Biowin6 (MITI Non-Linear Model):   0.4272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1507
 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):  3.91E+003 Pa (29.3 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.68E-010 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.77E-008 
       Mackay model           :  6.14E-008 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.9040 E-12 cm3/molecule-sec
      Half-Life =     5.618 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    67.412 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.46E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  534.1
      Log Koc:  2.728 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (estimated)

 Volatilization from Water:
    Henry LC:  0.000132 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:       6.17  hours
    Half-Life from Model Lake :      162.2  hours   (6.757 days)

 Removal In Wastewater Treatment:
    Total removal:               7.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                6.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       13.6            135          1000       
   Water     50.9            900          1000       
   Soil      35.4            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 322 hr




                    

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