ChemSpider 2D Image | 6-methyl-2-(3-pyridyl)pyrimidin-4-ol | C10H9N3O

6-methyl-2-(3-pyridyl)pyrimidin-4-ol

  • Molecular FormulaC10H9N3O
  • Average mass187.198 Da
  • Monoisotopic mass187.074554 Da
  • ChemSpider ID2008320

More details:

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

16879-57-5 [RN]
4(1H)-Pyrimidinone, 6-methyl-2-(3-pyridinyl)- [ACD/Index Name]
4-Hydroxy-6-methyl-2-(3-pyridyl)pyrimidine
6-Methyl-2-(3-pyridinyl)-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
6-Methyl-2-(3-pyridinyl)-4(1H)-pyrimidinone [ACD/IUPAC Name]
6-Méthyl-2-(3-pyridinyl)-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
6-methyl-2-(3-pyridyl)pyrimidin-4-ol
6-Methyl-2-(pyridin-3-yl)pyrimidin-4(1H)-one
MFCD00113965 [MDL number]
6-methyl-2-(3-pyridyl)-4(3H)-pyrimidinone
More...

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

ZINC00075733 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 339.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.3±3.0 kJ/mol
    Flash Point: 159.3±25.7 °C
    Index of Refraction: 1.646
    Molar Refractivity: 53.4±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.08
    ACD/LogD (pH 5.5): 0.25
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 32.61
    ACD/LogD (pH 7.4): 0.05
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.33
    Polar Surface Area: 54 Å2
    Polarizability: 21.2±0.5 10-24cm3
    Surface Tension: 48.6±7.0 dyne/cm
    Molar Volume: 147.1±7.0 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) =  0.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-008  (Modified Grain method)
    Subcooled liquid VP: 1.56E-006 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):  2.683e+004
       log Kow used: 0.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1002e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.580E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.32  (KowWin est)
  Log Kaw used:  -11.397  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5039
   Biowin2 (Non-Linear Model)     :   0.2162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1612
   Biowin6 (MITI Non-Linear Model):   0.0568
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9423
 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):  0.000208 Pa (1.56E-006 mm Hg)
  Log Koa (Koawin est  ): 11.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0144 
       Octanol/air (Koa) model:  0.128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.343 
       Mackay model           :  0.536 
       Octanol/air (Koa) model:  0.911 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.2002 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.561 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9254
      Log Koc:  3.966 

 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: 0.32 (estimated)

 Volatilization from Water:
    Henry LC:  9.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.174E+009  hours   (3.406E+008 days)
    Half-Life from Model Lake : 8.917E+010  hours   (3.716E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       2.28e-006       2.77         1000       
   Water     45.1            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 991 hr

    Click to predict properties on the Chemicalize site


    Advertisement