ChemSpider 2D Image | 1-(m-Tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one | C12H10N4O

1-(m-Tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one

  • Molecular FormulaC12H10N4O
  • Average mass226.234 Da
  • Monoisotopic mass226.085464 Da
  • ChemSpider ID11876850

More details:

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

1-(3-Methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
1-(m-Tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
1H-pyrazolo[3,4-d]pyrimidin-4-ol, 1-(3-methylphenyl)-
650628-09-4 [RN]
1-(3-methylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-one
1-(3-methylphenyl)pyrazolo[5,4-d]pyrimidin-4-ol
1-(m-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4-ol
1-m-Tolyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
4H-PYRAZOLO[3,4-D]PYRIMIDIN-4-ONE, 1,5-DIHYDRO-1-(3-METHYLPHENYL)-
AC1M1GHE
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 374.8±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.7±3.0 kJ/mol
    Flash Point: 180.5±27.9 °C
    Index of Refraction: 1.722
    Molar Refractivity: 64.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.31
    ACD/LogD (pH 5.5): 1.02
    ACD/BCF (pH 5.5): 2.61
    ACD/KOC (pH 5.5): 48.79
    ACD/LogD (pH 7.4): -0.31
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.29
    Polar Surface Area: 64 Å2
    Polarizability: 25.4±0.5 10-24cm3
    Surface Tension: 57.4±7.0 dyne/cm
    Molar Volume: 161.6±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.35E-008  (Modified Grain method)
    Subcooled liquid VP: 1.55E-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):  995.5
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  472.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.600E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -14.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.237
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8103
   Biowin2 (Non-Linear Model)     :   0.7828
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6807  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1941
   Biowin6 (MITI Non-Linear Model):   0.0766
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0275
 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):  0.000207 Pa (1.55E-006 mm Hg)
  Log Koa (Koawin est  ): 16.237
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0145 
       Octanol/air (Koa) model:  4.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.344 
       Mackay model           :  0.537 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.1190 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1209
      Log Koc:  3.082 

 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 = 0.657 (BCF = 4.544)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.081E+013  hours   (4.502E+011 days)
    Half-Life from Model Lake : 1.179E+014  hours   (4.912E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       1.42e-009       1.23         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

    Click to predict properties on the Chemicalize site


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