ChemSpider 2D Image | 5-Pyrimidinylboronic acid | C4H5BN2O2

5-Pyrimidinylboronic acid

  • Molecular FormulaC4H5BN2O2
  • Average mass123.906 Da
  • Monoisotopic mass124.044411 Da
  • ChemSpider ID2074075

More details:

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

(pyrimidin-5-yl)boronic acid
109299-78-7 [RN]
5-Pyrimidinylboronic acid [ACD/IUPAC Name]
5-Pyrimidinylborsäure [German] [ACD/IUPAC Name]
Acide 5-pyrimidinylboronique [French] [ACD/IUPAC Name]
Acide pyrimidin-5-ylboronique [French]
Boronic acid, B-5-pyrimidinyl- [ACD/Index Name]
Pyrimidin-5-ylboronic acid
Pyrimidine-5-boronic acid
5-Boronopyrimidine; 5-Borono-1,3-diazine
More...

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

MFCD03002366 [DBID]
CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      22-36/37/38 Alfa Aesar H52984
      26-36/37 Alfa Aesar H52984
      26-37 Alfa Aesar H29212
      36/37/38 Alfa Aesar H29212
      H302-H315-H319-H335 Alfa Aesar H52984
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H52984
      Warning Alfa Aesar H52984
      WARNING: Irritates lungs, eyes, skin Alfa Aesar H29212
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar H52984

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

Density: 1.3±0.1 g/cm3
Boiling Point: 334.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 156.2±25.7 °C
Index of Refraction: 1.535
Molar Refractivity: 28.9±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.96
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 92.8±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) =  -0.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  322.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  112.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-006  (Modified Grain method)
    Subcooled liquid VP: 1.6E-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):  1.969e+005
       log Kow used: -0.36 (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]:  1.838E-012 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)         :   0.6886
   Biowin2 (Non-Linear Model)     :   0.7772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9254  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6690  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3682
   Biowin6 (MITI Non-Linear Model):   0.3338
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  0.00213 Pa (1.6E-005 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00141 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0483 
       Mackay model           :  0.101 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5100 E-12 cm3/molecule-sec
      Half-Life =    20.973 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0747 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.58
      Log Koc:  1.947 

 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: -0.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-012 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 3.545E+008  hours   (1.477E+007 days)
    Half-Life from Model Lake : 3.868E+009  hours   (1.612E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       4.56e-005       503          1000       
   Water     38.8            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 580 hr

Click to predict properties on the Chemicalize site


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