ChemSpider 2D Image | 5-(2-Methylphenyl)-1,6-diphenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one | C24H18N4O

5-(2-Methylphenyl)-1,6-diphenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC24H18N4O
  • Average mass378.426 Da
  • Monoisotopic mass378.148071 Da
  • ChemSpider ID1700502

More details:

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

4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-5-(2-methylphenyl)-1,6-diphenyl- [ACD/Index Name]
5-(2-Methylphenyl)-1,6-diphenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
5-(2-Methylphenyl)-1,6-diphenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
5-(2-Méthylphényl)-1,6-diphényl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
5-(2-METHYLPHENYL)-1,6-DIPHENYLPYRAZOLO[3,4-D]PYRIMIDIN-4-ONE

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

BIM-0025831.P001 [DBID]
CBMicro_025759 [DBID]
EU-0041596 [DBID]
ZINC02970277 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 574.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.0±3.0 kJ/mol
Flash Point: 301.1±30.7 °C
Index of Refraction: 1.683
Molar Refractivity: 115.1±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 3.98
ACD/BCF (pH 5.5): 625.33
ACD/KOC (pH 5.5): 3473.25
ACD/LogD (pH 7.4): 3.99
ACD/BCF (pH 7.4): 637.04
ACD/KOC (pH 7.4): 3538.31
Polar Surface Area: 50 Å2
Polarizability: 45.6±0.5 10-24cm3
Surface Tension: 51.4±7.0 dyne/cm
Molar Volume: 303.6±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) =  5.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-012  (Modified Grain method)
    Subcooled liquid VP: 3.41E-010 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):  0.1067
       log Kow used: 5.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.075222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.114E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.38  (KowWin est)
  Log Kaw used:  -13.768  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.148
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0884
   Biowin2 (Non-Linear Model)     :   0.9890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2778  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1223
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0987
 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):  4.55E-008 Pa (3.41E-010 mm Hg)
  Log Koa (Koawin est  ): 19.148
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  66 
       Octanol/air (Koa) model:  3.45E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.6857 E-12 cm3/molecule-sec
      Half-Life =     0.270 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.234 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.341E+005
      Log Koc:  5.127 

 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 = 3.439 (BCF = 2750)
       log Kow used: 5.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.731E+012  hours   (1.138E+011 days)
    Half-Life from Model Lake :  2.98E+013  hours   (1.242E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              86.57  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.83  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       9.47e-006       6.47         1000       
   Water     6.1             900          1000       
   Soil      63              1.8e+003     1000       
   Sediment  30.9            8.1e+003     0          
     Persistence Time: 2.61e+003 hr

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