ChemSpider 2D Image | 4-Methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6(2H,7H)-dione | C13H11N3O2

4-Methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6(2H,7H)-dione

  • Molecular FormulaC13H11N3O2
  • Average mass241.245 Da
  • Monoisotopic mass241.085129 Da
  • ChemSpider ID536867

More details:

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

1H-Pyrazolo[3,4-b]pyridine-3,6(2H,7H)-dione, 4-methyl-2-phenyl- [ACD/Index Name]
3H-pyrazolo[3,4-b]pyridin-3-one, 1,2-dihydro-6-hydroxy-4-methyl-2-phenyl-
3H-Pyrazolo[3,4-b]pyridin-3-one, 2,7-dihydro-6-hydroxy-4-methyl-2-phenyl-
4-Methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridin-3,6(2H,7H)-dion [German] [ACD/IUPAC Name]
4-Methyl-2-phenyl-1H-pyrazolo[3,4-b]pyridine-3,6(2H,7H)-dione [ACD/IUPAC Name]
4-Méthyl-2-phényl-1H-pyrazolo[3,4-b]pyridine-3,6(2H,7H)-dione [French] [ACD/IUPAC Name]
6-hydroxy-4-methyl-2-phenyl-2,7-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one
1H-Pyrazolo[3,4-b]pyridin-3(2H)-one, 6-hydroxy-4-methyl-2-phenyl-
4-methyl-2-phenyl-1,7-dihydropyrazolo[3,4-b]pyridine-3,6-dione
6-hydroxy-4-methyl-2-phenyl-1,2-dihydro-3H-pyrazolo[3,4-b]pyridin-3-one
More...

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

A2544/0108258 [DBID]
A3104/0131467 [DBID]
EU-0044740 [DBID]
TimTec1_004653 [DBID]
ZINC00106021 [DBID]
ZINC00129648 [DBID]
ZINC00190058 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 65.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.61
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 35.50
ACD/LogD (pH 7.4): 0.32
ACD/BCF (pH 7.4): 1.03
ACD/KOC (pH 7.4): 35.50
Polar Surface Area: 61 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 65.2±5.0 dyne/cm
Molar Volume: 169.8±5.0 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) =  -0.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.64E-010  (Modified Grain method)
    Subcooled liquid VP: 5.61E-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):  7186
       log Kow used: -0.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.933E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9709
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6338  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7100  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2042
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1439
 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):  7.48E-006 Pa (5.61E-008 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.401 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.935 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.6210 E-12 cm3/molecule-sec
      Half-Life =     0.114 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.371 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  382.7
      Log Koc:  2.583 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:   3.1E+010  hours   (1.292E+009 days)
    Half-Life from Model Lake : 3.382E+011  hours   (1.409E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       9.27e-006       1.8          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

Click to predict properties on the Chemicalize site


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