ChemSpider 2D Image | 4,4,6-Trimethyl-2-vinyl-1,3,2-dioxaborinane | C8H15BO2

4,4,6-Trimethyl-2-vinyl-1,3,2-dioxaborinane

  • Molecular FormulaC8H15BO2
  • Average mass154.014 Da
  • Monoisotopic mass154.116516 Da
  • ChemSpider ID96575

More details:

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

1,3,2-Dioxaborinane, 2-ethenyl-4,4,6-trimethyl- [ACD/Index Name]
225-039-2 [EINECS]
2-ethenyl-4,4,6-trimethyl-1,3,2-dioxaborinane
4,4,6-Trimethyl-2-vinyl-1,3,2-dioxaborinan [German] [ACD/IUPAC Name]
4,4,6-Trimethyl-2-vinyl-1,3,2-dioxaborinane [ACD/IUPAC Name]
4,4,6-Triméthyl-2-vinyl-1,3,2-dioxaborinane [French] [ACD/IUPAC Name]
4627-10-5 [RN]
MFCD00066915 [MDL number]
Vinylborons??ure-2-methyl-2,4-pentandiolester
1,3,2-Dioxaborinane,2-ethenyl-4,4,6-trimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

673641_ALDRICH [DBID]
AI3-51941 [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: 144.5±23.0 °C at 760 mmHg
Vapour Pressure: 6.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.6±3.0 kJ/mol
Flash Point: 41.2±22.6 °C
Index of Refraction: 1.419
Molar Refractivity: 43.7±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: 17.3±0.5 10-24cm3
Surface Tension: 22.9±5.0 dyne/cm
Molar Volume: 173.3±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.81  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4830
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  55205 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]:  1.179E-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)         :   0.4903
   Biowin2 (Non-Linear Model)     :   0.2887
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6467  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3735
   Biowin6 (MITI Non-Linear Model):   0.2191
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0380
 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):  341 Pa (2.56 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.79E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.17E-007 
       Mackay model           :  7.03E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9960 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.791 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.1E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1993
      Log Koc:  3.300 

 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 = 0.362 (BCF = 2.304)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.000118 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      7.429  hours
    Half-Life from Model Lake :      185.1  hours   (7.713 days)

 Removal In Wastewater Treatment:
    Total removal:               7.49  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                5.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.33            5.39         1000       
   Water     46.5            900          1000       
   Soil      52              1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 349 hr

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