ChemSpider 2D Image | 1,5-dimethyl-2-phenyl-4-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pyrazol-3-one | C22H19N7O

1,5-dimethyl-2-phenyl-4-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pyrazol-3-one

  • Molecular FormulaC22H19N7O
  • Average mass397.433 Da
  • Monoisotopic mass397.165100 Da
  • ChemSpider ID1102589

More details:

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

1,5-dimethyl-2-phenyl-4-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-2,3-dihydro-1H-pyrazol-3-one
1,5-dimethyl-2-phenyl-4-({1-phenylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pyrazol-3-one
1,5-Dimethyl-2-phenyl-4-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,2-dihydro-3H-pyrazol-3-on [German] [ACD/IUPAC Name]
1,5-Dimethyl-2-phenyl-4-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,2-dihydro-3H-pyrazol-3-one [ACD/IUPAC Name]
1,5-Diméthyl-2-phényl-4-[(1-phényl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-1,2-dihydro-3H-pyrazol-3-one [French] [ACD/IUPAC Name]
3H-Pyrazol-3-one, 1,2-dihydro-1,5-dimethyl-2-phenyl-4-[(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]- [ACD/Index Name]
1,5-Dimethyl-2-phenyl-4-(1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-1,2-dihydro-pyrazol-3-one
1,5-dimethyl-2-phenyl-4-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]pyrazol-3-one
393786-73-7 [RN]

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

ChemDiv1_014276 [DBID]
MLS000062384 [DBID]
SMR000073059 [DBID]
ZINC01143027 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 537.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.4±3.0 kJ/mol
    Flash Point: 278.5±32.9 °C
    Index of Refraction: 1.728
    Molar Refractivity: 115.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.09
    ACD/LogD (pH 5.5): 1.85
    ACD/BCF (pH 5.5): 14.89
    ACD/KOC (pH 5.5): 239.76
    ACD/LogD (pH 7.4): 1.85
    ACD/BCF (pH 7.4): 15.05
    ACD/KOC (pH 7.4): 242.35
    Polar Surface Area: 79 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 290.7±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.67E-014  (Modified Grain method)
    Subcooled liquid VP: 3.68E-011 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):  46.2
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  77303 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.07E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.814E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -20.072  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5808
   Biowin2 (Non-Linear Model)     :   0.2801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2299  (months      )
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5285
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3097
 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):  4.91E-009 Pa (3.68E-011 mm Hg)
  Log Koa (Koawin est  ): 22.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  611 
       Octanol/air (Koa) model:  4.09E+009 
   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 = 231.0647 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  3.319E+004
      Log Koc:  4.521 

 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 = 0.957 (BCF = 9.047)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  2.07E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.639E+018  hours   (2.349E+017 days)
    Half-Life from Model Lake : 6.151E+019  hours   (2.563E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.41  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  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       6.11e-011       1.06         1000       
   Water     20.1            1.44e+003    1000       
   Soil      79.8            2.88e+003    1000       
   Sediment  0.0965          1.3e+004     0          
     Persistence Time: 2.04e+003 hr

    Click to predict properties on the Chemicalize site


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