ChemSpider 2D Image | 5,5-Dimethyl-2-phenyl-1,3,2-dioxaborinane | C11H15BO2

5,5-Dimethyl-2-phenyl-1,3,2-dioxaborinane

  • Molecular FormulaC11H15BO2
  • Average mass190.047 Da
  • Monoisotopic mass190.116516 Da
  • ChemSpider ID9963415

More details:

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

1,3,2-Dioxaborinane, 5,5-dimethyl-2-phenyl- [ACD/Index Name]
5,5-Dimethyl-2-phenyl-1,3,2-dioxaborinan [German] [ACD/IUPAC Name]
5,5-Dimethyl-2-phenyl-1,3,2-dioxaborinane [ACD/IUPAC Name]
5,5-Diméthyl-2-phényl-1,3,2-dioxaborinane [French] [ACD/IUPAC Name]
5123-13-7 [RN]
MFCD05663851 [MDL number]
Phenyl boronic acid neopentylglycol ester
(5,5-DIMETHYL-1,3,2-DIOXABORINAN-2-YL)BENZENE
[5123-13-7] [RN]
3-pyrimidin-2-yl-1,2,4-thiadiazol-5-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

632678_ALDRICH [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 287.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.6±3.0 kJ/mol
Flash Point: 127.8±18.7 °C
Index of Refraction: 1.493
Molar Refractivity: 54.8±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: 21.7±0.5 10-24cm3
Surface Tension: 31.2±5.0 dyne/cm
Molar Volume: 188.5±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  253.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0169  (Modified Grain method)
    Subcooled liquid VP: 0.0226 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):  1360
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9472.1 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]:  3.107E-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)         :   0.6012
   Biowin2 (Non-Linear Model)     :   0.5953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5891  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4250  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2957
   Biowin6 (MITI Non-Linear Model):   0.1901
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1563
 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):  3.01 Pa (0.0226 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-007 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.6E-005 
       Mackay model           :  7.96E-005 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.3000 E-12 cm3/molecule-sec
      Half-Life =     0.656 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.874 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.78E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.485E+004
      Log Koc:  4.172 

 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 = 0.705 (BCF = 5.066)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.11E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      261.2  hours   (10.88 days)
    Half-Life from Model Lake :       2965  hours   (123.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.909           15.7         1000       
   Water     34.7            900          1000       
   Soil      64.3            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 739 hr

Click to predict properties on the Chemicalize site


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