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Search term: MF = 'C_{11}H_{16}BNO_{3}'
ChemSpider 2D Image | 2-Hydroxypyridine-5-boronic acid, pinacol ester | C11H16BNO3

2-Hydroxypyridine-5-boronic acid, pinacol ester

  • Molecular FormulaC11H16BNO3
  • Average mass221.061 Da
  • Monoisotopic mass221.122330 Da
  • ChemSpider ID16498172

More details:

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

1054483-78-1 [RN]
2(1H)-Pyridinone, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- [ACD/Index Name]
2-Hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2-Hydroxypyridine-5-boronic acid, pinacol ester
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2(1H)-pyridinon [German] [ACD/IUPAC Name]
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2(1H)-pyridinone [ACD/IUPAC Name]
5-(4,4,5,5-Tétraméthyl-1,3,2-dioxaborolan-2-yl)-2(1H)-pyridinone [French] [ACD/IUPAC Name]
5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-ol
MFCD06795671 [MDL number]
(6-hydroxypyridin-3-yl)boronic acid pinacol ester
More...

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

1054483-78-1, 1078575-71-9 [DBID]
CCRIS 4693 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 401.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 196.4±24.6 °C
Index of Refraction: 1.514
Molar Refractivity: 58.8±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#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: 52 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 195.2±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) =  1.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.6E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000385 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):  2712
       log Kow used: 1.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46689 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.079E-009 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)         :   0.2357
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1286  (months      )
   Biowin4 (Primary Survey Model) :   3.2429  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2467
   Biowin6 (MITI Non-Linear Model):   0.0697
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2848
 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):  0.0513 Pa (0.000385 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.84E-005 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00211 
       Mackay model           :  0.00465 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3681 E-12 cm3/molecule-sec
      Half-Life =     1.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6518
      Log Koc:  3.814 

 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 = 0.290 (BCF = 1.949)
       log Kow used: 1.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.08E-009 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:  1.23E+005  hours   (5124 days)
    Half-Life from Model Lake : 1.342E+006  hours   (5.59E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0675          30.7         1000       
   Water     39.2            1.44e+003    1000       
   Soil      60.6            2.88e+003    1000       
   Sediment  0.0913          1.3e+004     0          
     Persistence Time: 1.33e+003 hr

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