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Search term: 126726-62-3 (Found by approved synonym)
ChemSpider 2D Image | isopropenylboronic acid pinacol ester | C9H17BO2

isopropenylboronic acid pinacol ester

  • Molecular FormulaC9H17BO2
  • Average mass168.041 Da
  • Monoisotopic mass168.132156 Da
  • ChemSpider ID9172618

More details:

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

1,3,2-Dioxaborolane, 4,4,5,5-tetramethyl-2-(1-methylethenyl)- [ACD/Index Name]
126726-62-3 [RN]
2-Isopropenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolan [German] [ACD/IUPAC Name]
2-Isopropenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ACD/IUPAC Name]
2-Isopropényl-4,4,5,5-tétraméthyl-1,3,2-dioxaborolane [French] [ACD/IUPAC Name]
4,4,5,5-tetramethyl-2-(1-methylethenyl)-1,3,2-dioxaborolane
4,4,5,5-Tetramethyl-2-(isopropenyl)-1,3,2-dioxaborolane
4,4,5,5-Tetramethyl-2-(prop-1-en-2-yl)-1,3,2-dioxaborolane
isopropenylboronic acid pinacol ester
MFCD08276843 [MDL number]
More...

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

663212_ALDRICH [DBID]
CCRIS 4693 [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: 157.5±23.0 °C at 760 mmHg
Vapour Pressure: 3.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.8±3.0 kJ/mol
Flash Point: 49.1±22.6 °C
Index of Refraction: 1.422
Molar Refractivity: 48.2±0.4 cm3
#H bond acceptors: 2
#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: 18 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 22.7±5.0 dyne/cm
Molar Volume: 189.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.53  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1529
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26260 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]:  3.659E-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)         :   0.2997
   Biowin2 (Non-Linear Model)     :   0.0560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4036  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2984  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3619
   Biowin6 (MITI Non-Linear Model):   0.2021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3773
 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):  308 Pa (2.31 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.74E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.52E-007 
       Mackay model           :  7.79E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.4400 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.402 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 5.66E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2638
      Log Koc:  3.421 

 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 = 0.755 (BCF = 5.687)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  0.000366 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      3.397  hours
    Half-Life from Model Lake :      145.8  hours   (6.073 days)

 Removal In Wastewater Treatment:
    Total removal:              16.13  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:               14.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.44            4.01         1000       
   Water     40.7            900          1000       
   Soil      57.7            1.8e+003     1000       
   Sediment  0.139           8.1e+003     0          
     Persistence Time: 280 hr

Click to predict properties on the Chemicalize site


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