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Search term: MF = 'C_{8}H_{15}BO_{2}'
ChemSpider 2D Image | 2-Allyl-5,5-dimethyl-1,3,2-dioxaborinane | C8H15BO2

2-Allyl-5,5-dimethyl-1,3,2-dioxaborinane

  • Molecular FormulaC8H15BO2
  • Average mass154.014 Da
  • Monoisotopic mass154.116516 Da
  • ChemSpider ID10025737

More details:

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

1,3,2-Dioxaborinane, 5,5-dimethyl-2-(2-propen-1-yl)- [ACD/Index Name]
2-Allyl-5,5-dimethyl-1,3,2-dioxaborinan [German] [ACD/IUPAC Name]
2-Allyl-5,5-dimethyl-1,3,2-dioxaborinane [ACD/IUPAC Name]
2-Allyl-5,5-diméthyl-1,3,2-dioxaborinane [French] [ACD/IUPAC Name]
911482-75-2 [RN]
[911482-75-2] [RN]
2-Allyl-5,5-dimethyl-1,3,2-dioxaborinane (stabilized with phenothiazine)
5,5-dimethyl-2-(prop-2-en-1-yl)-1,3,2-dioxaborinane
5,5-dimethyl-2-prop-2-enyl-1,3,2-dioxaborinane
98%
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 168.3±19.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 55.6±21.5 °C
Index of Refraction: 1.421
Molar Refractivity: 43.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#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: 17.4±0.5 10-24cm3
Surface Tension: 23.7±5.0 dyne/cm
Molar Volume: 172.7±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) =  1.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4180
       log Kow used: 1.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52956 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]:  1.028E-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)    :   0.4298
   Biowin6 (MITI Non-Linear Model):   0.3788
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0919
 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):  257 Pa (1.93 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-007 
       Mackay model           :  9.33E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.0512 E-12 cm3/molecule-sec
      Half-Life =     0.254 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.052 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 6.77E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2270
      Log Koc:  3.356 

 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 = 0.419 (BCF = 2.624)
       log Kow used: 1.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.000103 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      8.336  hours
    Half-Life from Model Lake :        195  hours   (8.125 days)

 Removal In Wastewater Treatment:
    Total removal:               6.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                5.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            4.82         1000       
   Water     44.6            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 378 hr

Click to predict properties on the Chemicalize site


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