ChemSpider 2D Image | 6-methyl-1-phenyl-5-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-one | C20H18N4O

6-methyl-1-phenyl-5-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC20H18N4O
  • Average mass330.383 Da
  • Monoisotopic mass330.148071 Da
  • ChemSpider ID534320

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4(5H)-one, 6-methyl-1-phenyl-5-(2-phenylethyl)-
4H-Pyrazolo[3,4-d]pyrimidin-4-one, 1,5-dihydro-6-methyl-1-phenyl-5-(2-phenylethyl)- [ACD/Index Name]
6-Methyl-1-phenyl-5-(2-phenylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
6-Methyl-1-phenyl-5-(2-phenylethyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
6-Méthyl-1-phényl-5-(2-phényléthyl)-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
6-methyl-1-phenyl-5-(2-phenylethyl)-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
6-methyl-1-phenyl-5-(2-phenylethyl)pyrazolo[3,4-d]pyrimidin-4-one
6-Methyl-5-phenethyl-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
301322-28-1 [RN]

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

AE-848/34090130 [DBID]
BAS 00487164 [DBID]
ZINC00316068 [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: 532.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.8±3.0 kJ/mol
Flash Point: 275.7±30.7 °C
Index of Refraction: 1.663
Molar Refractivity: 99.2±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.57
ACD/KOC (pH 5.5): 633.20
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.57
ACD/KOC (pH 7.4): 633.20
Polar Surface Area: 50 Å2
Polarizability: 39.3±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 267.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06E-010  (Modified Grain method)
    Subcooled liquid VP: 1.25E-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):  3.043
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.2164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.514E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -13.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.945
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1113
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3840  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5177  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0596
   Biowin6 (MITI Non-Linear Model):   0.0112
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5205
 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):  1.67E-006 Pa (1.25E-008 mm Hg)
  Log Koa (Koawin est  ): 17.945
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8 
       Octanol/air (Koa) model:  2.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.9044 E-12 cm3/molecule-sec
      Half-Life =     0.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.796 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.208E+004
      Log Koc:  4.717 

 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 = 2.389 (BCF = 245.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.747E+012  hours   (1.561E+011 days)
    Half-Life from Model Lake : 4.088E+013  hours   (1.703E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       2.12e-007       5.59         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.64            8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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