ChemSpider 2D Image | 4,4,5,5-Tetramethyl-2-[(3-trimethylsilylethynyl)phenyl]-[1,3,2]dioxaborolane | C17H25BO2Si

4,4,5,5-Tetramethyl-2-[(3-trimethylsilylethynyl)phenyl]-[1,3,2]dioxaborolane

  • Molecular FormulaC17H25BO2Si
  • Average mass300.276 Da
  • Monoisotopic mass300.171692 Da
  • ChemSpider ID16498963

More details:






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

1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-[3-[2-(trimethylsilyl)ethynyl]phenyl]- [ACD/Index Name]
4,4,5,5-Tetramethyl-2-[(3-trimethylsilylethynyl)phenyl]-[1,3,2]dioxaborolane
915402-03-8 [RN]
MFCD08706285 [MDL number]
Trimethyl{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethinyl}silan [German] [ACD/IUPAC Name]
Trimethyl{[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethynyl}silane [ACD/IUPAC Name]
Triméthyl{[3-(4,4,5,5-tétraméthyl-1,3,2-dioxaborolan-2-yl)phényl]éthynyl}silane [French] [ACD/IUPAC Name]
[915402-03-8]
3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)phenylethynyl-trimethylsilane
3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-phenylethynyl-trimethylsilane
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 367.1±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.9±3.0 kJ/mol
Flash Point: 175.8±25.7 °C
Index of Refraction: 1.498
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#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: 35.4±0.5 10-24cm3
Surface Tension: 30.6±5.0 dyne/cm
Molar Volume: 305.1±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) =  4.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000249 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):  2.082
       log Kow used: 4.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.31486 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]:  5.484E-006 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)         :   0.2367
   Biowin2 (Non-Linear Model)     :   0.0090
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1113  (months      )
   Biowin4 (Primary Survey Model) :   3.1076  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0102
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7711
 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):  0.0332 Pa (0.000249 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.04E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00325 
       Mackay model           :  0.00718 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.3728 E-12 cm3/molecule-sec
      Half-Life =     0.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.226 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00522 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.739E+005
      Log Koc:  5.676 

 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 = 2.698 (BCF = 499.2)
       log Kow used: 4.41 (estimated)

 Volatilization from Water:
    Henry LC:  5.48E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      186.8  hours   (7.782 days)
    Half-Life from Model Lake :       2183  hours   (90.94 days)

 Removal In Wastewater Treatment:
    Total removal:              51.32  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.69  percent
    Total to Air:                0.14  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.207           8.36         1000       
   Water     11.9            1.44e+003    1000       
   Soil      78.3            2.88e+003    1000       
   Sediment  9.56            1.3e+004     0          
     Persistence Time: 1.77e+003 hr




                    

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