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Search term: 1073355-02-8 (Found by approved synonym)
ChemSpider 2D Image | 2-((tert-Butyldimethylsilanyl)ethynyl)-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane | C14H27BO2Si

2-((tert-Butyldimethylsilanyl)ethynyl)-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane

  • Molecular FormulaC14H27BO2Si
  • Average mass266.259 Da
  • Monoisotopic mass266.187347 Da
  • ChemSpider ID17345632

More details:

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

1,3,2-Dioxaborolane, 2-[2-[(1,1-dimethylethyl)dimethylsilyl]ethynyl]-4,4,5,5-tetramethyl- [ACD/Index Name]
1073355-02-8 [RN]
2-((tert-Butyldimethylsilanyl)ethynyl)-4,4,5,5-tetramethyl-(1,3,2)dioxaborolane
2-[2-[(1,1-Dimethylethyl)dimethylsilyl]ethynyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Dimethyl(2-methyl-2-propanyl)[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethinyl]silan [German] [ACD/IUPAC Name]
Dimethyl(2-methyl-2-propanyl)[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]silane [ACD/IUPAC Name]
Diméthyl(2-méthyl-2-propanyl)[(4,4,5,5-tétraméthyl-1,3,2-dioxaborolan-2-yl)éthynyl]silane [French] [ACD/IUPAC Name]
MFCD09265092 [MDL number]
[1073355-02-8] [RN]
2-((tert-Butyldimethylsilanyl)ethynyl) boronic acid pinacol ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

676659_ALDRICH [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 259.8±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 110.9±22.6 °C
Index of Refraction: 1.445
Molar Refractivity: 78.6±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: 31.1±0.5 10-24cm3
Surface Tension: 25.3±5.0 dyne/cm
Molar Volume: 295.4±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00447  (Modified Grain method)
    Subcooled liquid VP: 0.014 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):  7.196
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4604 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]:  2.176E-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)         :   0.0690
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9744  (months      )
   Biowin4 (Primary Survey Model) :   3.0033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1265
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8828
 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):  1.87 Pa (0.014 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-006 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.8E-005 
       Mackay model           :  0.000129 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7050 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.321 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.796E+004
      Log Koc:  4.763 

 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 = 2.389 (BCF = 244.8)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000218 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      6.055  hours
    Half-Life from Model Lake :      202.9  hours   (8.453 days)

 Removal In Wastewater Treatment:
    Total removal:              36.00  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    29.13  percent
    Total to Air:                6.57  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.365           8.63         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 1.49e+003 hr

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