ChemSpider 2D Image | 5-Pyridin-3-ylmethyl-1-p-tolyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one | C18H15N5O

5-Pyridin-3-ylmethyl-1-p-tolyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC18H15N5O
  • Average mass317.345 Da
  • Monoisotopic mass317.127655 Da
  • ChemSpider ID569333

More details:

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

1-(4-Methylphenyl)-5-(3-pyridinylmethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
1-(4-Methylphenyl)-5-(3-pyridinylmethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
1-(4-Méthylphényl)-5-(3-pyridinylméthyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-1-(4-methylphenyl)-5-(3-pyridinylmethyl)- [ACD/Index Name]
5-Pyridin-3-ylmethyl-1-p-tolyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
1-(4-methylphenyl)-5-(pyridin-3-ylmethyl)pyrazolo[3,4-d]pyrimidin-4-one
1-(4-methylphenyl)-5-[(pyridin-3-yl)methyl]-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
5-(pyridin-3-ylmethyl)-1-(p-tolyl)-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
5-(pyridin-3-ylmethyl)-1-(p-tolyl)-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
841211-99-2 [RN]

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

ASN 07186250 [DBID]
MLS000033760 [DBID]
SMR000007855 [DBID]
ZINC01330673 [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: 551.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 287.0±32.9 °C
    Index of Refraction: 1.701
    Molar Refractivity: 93.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.33
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 11.82
    ACD/KOC (pH 5.5): 196.11
    ACD/LogD (pH 7.4): 1.79
    ACD/BCF (pH 7.4): 13.55
    ACD/KOC (pH 7.4): 224.74
    Polar Surface Area: 63 Å2
    Polarizability: 36.9±0.5 10-24cm3
    Surface Tension: 55.4±7.0 dyne/cm
    Molar Volume: 240.4±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  508.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-010  (Modified Grain method)
    Subcooled liquid VP: 1.69E-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):  6560
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.803E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -17.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.741
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7067
   Biowin2 (Non-Linear Model)     :   0.5331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1546  (months      )
   Biowin4 (Primary Survey Model) :   3.5080  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0667
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2893
 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):  2.25E-006 Pa (1.69E-008 mm Hg)
  Log Koa (Koawin est  ): 18.741
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.33 
       Octanol/air (Koa) model:  1.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.6369 E-12 cm3/molecule-sec
      Half-Life =     0.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.639 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.766E+004
      Log Koc:  4.442 

 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 = 0.626 (BCF = 4.224)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.476E+015  hours   (1.865E+014 days)
    Half-Life from Model Lake : 4.883E+016  hours   (2.035E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       1.46e-010       5.28         1000       
   Water     29.6            1.44e+003    1000       
   Soil      70.3            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.65e+003 hr

    Click to predict properties on the Chemicalize site


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