ChemSpider 2D Image | 3-Pyridylboronic acid | C5H6BNO2

3-Pyridylboronic acid

  • Molecular FormulaC5H6BNO2
  • Average mass122.918 Da
  • Monoisotopic mass123.049156 Da
  • ChemSpider ID2016130

More details:






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

(pyridin-3-yl)boronic acid
1692-25-7 [RN]
3-Pyridineboronic acid
3-Pyridinylboronic acid [ACD/IUPAC Name]
3-Pyridinylborsäure [German] [ACD/IUPAC Name]
3-Pyridylboronic acid
Acide 3-pyridinylboronique [French] [ACD/IUPAC Name]
Acide pyridin-3-ylboronique
Boronic acid, B-3-pyridinyl- [ACD/Index Name]
Dihydroxy(3-pyridyl)borane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00674177 [DBID]
512125_ALDRICH [DBID]
CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 308.8±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.0±3.0 kJ/mol
    Flash Point: 140.5±25.7 °C
    Index of Refraction: 1.534
    Molar Refractivity: 31.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.10
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 31.93
    ACD/LogD (pH 7.4): -0.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.83
    Polar Surface Area: 53 Å2
    Polarizability: 12.3±0.5 10-24cm3
    Surface Tension: 51.1±5.0 dyne/cm
    Molar Volume: 99.9±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) =  0.50
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  316.44  (Adapted Stein & Brown method)
        Melting Pt (deg C):  103.63  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.17E-006  (Modified Grain method)
        Subcooled liquid VP: 2.45E-005 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):  7.243e+005
           log Kow used: 0.50 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 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]:  9.312E-013 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)         :   0.5345
       Biowin2 (Non-Linear Model)     :   0.4074
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7134  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6517  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3458
       Biowin6 (MITI Non-Linear Model):   0.2685
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  1.0954
     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):  0.00327 Pa (2.45E-005 mm Hg)
      Log Koa (): not available
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.000918 
           Octanol/air (Koa) model:  not available
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.0321 
           Mackay model           :  0.0684 
           Octanol/air (Koa) model:  not available
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.6500 E-12 cm3/molecule-sec
          Half-Life =    16.455 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0503 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  163
          Log Koc:  2.212 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.50 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.31E-013 atm-m3/mole  (calculated from VP/WS)
        Half-Life from Model River: 6.971E+008  hours   (2.905E+007 days)
        Half-Life from Model Lake : 7.605E+009  hours   (3.169E+008 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       1.32e-005       395          1000       
       Water     44.4            900          1000       
       Soil      55.5            1.8e+003     1000       
       Sediment  0.0879          8.1e+003     0          
         Persistence Time: 1e+003 hr
    
    
    
    
                        

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