Found 780 results

Search term: MF = 'C_{19}H_{15}ClN_{4}O'
ChemSpider 2D Image | 1-(4-Chlorophenyl)-6-methyl-5-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | C19H15ClN4O

1-(4-Chlorophenyl)-6-methyl-5-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC19H15ClN4O
  • Average mass350.802 Da
  • Monoisotopic mass350.093445 Da
  • ChemSpider ID20254233

More details:

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

1-(4-Chlorophenyl)-6-methyl-5-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
1-(4-Chlorophényl)-6-méthyl-5-(4-méthylphényl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-6-methyl-5-(4-methylphenyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1-(4-chlorophenyl)-1,5-dihydro-6-methyl-5-(4-methylphenyl)- [ACD/Index Name]
1-(4-chlorophenyl)-6-methyl-5-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-one
901043-70-7 [RN]
AGN-PC-01565X
AKOS001809590
AP-064/43237370
CCG-28692
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 540.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.7±32.9 °C
    Index of Refraction: 1.686
    Molar Refractivity: 99.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.99
    ACD/LogD (pH 5.5): 2.95
    ACD/BCF (pH 5.5): 103.44
    ACD/KOC (pH 5.5): 963.23
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 103.44
    ACD/KOC (pH 7.4): 963.23
    Polar Surface Area: 50 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 51.2±7.0 dyne/cm
    Molar Volume: 260.2±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) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.4E-011  (Modified Grain method)
    Subcooled liquid VP: 8.25E-009 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):  0.4841
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1208 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.102E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -12.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.482
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6629
   Biowin2 (Non-Linear Model)     :   0.3274
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0883  (months      )
   Biowin4 (Primary Survey Model) :   3.3132  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0829
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4443
 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):  1.1E-006 Pa (8.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.482
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.73 
       Octanol/air (Koa) model:  7.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1589 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.871 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9120
      Log Koc:  3.960 

 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 = 2.999 (BCF = 997.2)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.154E+011  hours   (8.977E+009 days)
    Half-Life from Model Lake :  2.35E+012  hours   (9.793E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       3.34e-006       7.74         1000       
   Water     6.87            1.44e+003    1000       
   Soil      79.7            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 3.3e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement