ChemSpider 2D Image | 4-Pyridylboronic acid | C5H6BNO2

4-Pyridylboronic acid

  • Molecular FormulaC5H6BNO2
  • Average mass122.918 Da
  • Monoisotopic mass123.049156 Da
  • ChemSpider ID2016131

More details:

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

(pyridin-4-yl)boronic acid
1692-15-5 [RN]
4-pyridineboronic acid
4-Pyridinylboronic acid [ACD/IUPAC Name]
4-Pyridinylborsäure [German] [ACD/IUPAC Name]
4-Pyridylboronic acid
Acide 4-pyridinylboronique [French] [ACD/IUPAC Name]
Acide pyridin-4-ylboronique
Boronic acid, B-4-pyridinyl- [ACD/Index Name]
Pyridin-4-ylboronic acid
More...

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

MFCD01074545 [DBID]
634492_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): 0.44
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 40.77
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.54
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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