ChemSpider 2D Image | 2-(4-Methylphenyl)[1,3]oxazolo[5,4-d]pyrimidin-7(4H)-one | C12H9N3O2

2-(4-Methylphenyl)[1,3]oxazolo[5,4-d]pyrimidin-7(4H)-one

  • Molecular FormulaC12H9N3O2
  • Average mass227.219 Da
  • Monoisotopic mass227.069473 Da
  • ChemSpider ID12517944

More details:

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

2-(4-Methylphenyl)[1,3]oxazolo[5,4-d]pyrimidin-7(4H)-on [German] [ACD/IUPAC Name]
2-(4-Methylphenyl)[1,3]oxazolo[5,4-d]pyrimidin-7(4H)-one [ACD/IUPAC Name]
2-(4-Méthylphényl)[1,3]oxazolo[5,4-d]pyrimidin-7(4H)-one [French] [ACD/IUPAC Name]
2-(4-methylphenyl)-6H,7H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
2-(4-methylphenyl)-6H-[1,3]oxazolo[5,4-d]pyrimidin-7-one
937600-36-7 [RN]
Oxazolo[5,4-d]pyrimidin-7(6H)-one, 2-(4-methylphenyl)- [ACD/Index Name]
2-(4-methylphenyl)[1,3]oxazolo[5,4-d]pyrimidin-7(6H)-one
2-(4-methylphenyl)-6-hydro-1,3-oxazolo[5,4-d]pyrimidin-7-one
2-(p-Tolyl)oxazolo[5,4-d]pyrimidin-7(6H)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.709
    Molar Refractivity: 61.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.45
    ACD/LogD (pH 5.5): 1.30
    ACD/BCF (pH 5.5): 5.71
    ACD/KOC (pH 5.5): 121.04
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.46
    ACD/KOC (pH 7.4): 115.82
    Polar Surface Area: 67 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 55.8±7.0 dyne/cm
    Molar Volume: 157.3±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09E-010  (Modified Grain method)
    Subcooled liquid VP: 2.17E-008 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):  2558
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.04E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.443E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -11.782  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.062
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9042
   Biowin2 (Non-Linear Model)     :   0.9548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6568  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2496
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4458
 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):  2.89E-006 Pa (2.17E-008 mm Hg)
  Log Koa (Koawin est  ): 13.062
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04 
       Octanol/air (Koa) model:  2.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.8424 E-12 cm3/molecule-sec
      Half-Life =     0.398 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.782 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4777
      Log Koc:  3.679 

 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 = 0.283 (BCF = 1.919)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  4.04E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.185E+010  hours   (9.102E+008 days)
    Half-Life from Model Lake : 2.383E+011  hours   (9.93E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  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       2.89e-005       9.56         1000       
   Water     36.8            900          1000       
   Soil      63.1            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.12e+003 hr

    Click to predict properties on the Chemicalize site


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