ChemSpider 2D Image | 1-Ethyl-5-{5-[(4-methyl-1-piperazinyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine | C21H30N8O2

1-Ethyl-5-{5-[(4-methyl-1-piperazinyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine

  • Molecular FormulaC21H30N8O2
  • Average mass426.515 Da
  • Monoisotopic mass426.249176 Da
  • ChemSpider ID8652971

More details:

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

1-Ethyl-5-{5-[(4-methyl-1-piperazinyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amin [German] [ACD/IUPAC Name]
1-Ethyl-5-{5-[(4-methyl-1-piperazinyl)methyl]-1,3,4-oxadiazol-2-yl}-N-(tetrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine [ACD/IUPAC Name]
1-Éthyl-5-{5-[(4-méthyl-1-pipérazinyl)méthyl]-1,3,4-oxadiazol-2-yl}-N-(tétrahydro-2H-pyran-4-yl)-1H-pyrazolo[3,4-b]pyridin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridin-4-amine, 1-ethyl-5-[5-[(4-methyl-1-piperazinyl)methyl]-1,3,4-oxadiazol-2-yl]-N-(tetrahydro-2H-pyran-4-yl)- [ACD/Index Name]
1-ETHYL-5-(5-((4-METHYLPIPERAZIN-1-YL)METHYL)-1,3,4-OXADIAZOL-2-YL)-N-(TETRAHYDRO-2H-PYRAN-4-YL)-1HPYRAZOLO[3,4-B]PYRIDIN-4-AMINE
1-ethyl-5-[5-[(4-methyl-1-piperazinyl)methyl]-1,3,4-oxadiazol-2-yl]-N-(tetrahydro-2H-pyran-4-yl)-1H-Pyrazolo[3,4-b]pyridin-4-amine
1-Ethyl-5-[5-[(4-methylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-yl]-N-(oxan-4-yl)pyrazolo[3,4-b]pyridin-4-amine
720703-73-1 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 640.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.6±3.0 kJ/mol
Flash Point: 341.4±34.3 °C
Index of Refraction: 1.717
Molar Refractivity: 116.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.94
ACD/LogD (pH 5.5): -1.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.43
ACD/BCF (pH 7.4): 1.08
ACD/KOC (pH 7.4): 31.26
Polar Surface Area: 97 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 58.5±7.0 dyne/cm
Molar Volume: 295.0±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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-013  (Modified Grain method)
    Subcooled liquid VP: 6.4E-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):  6313
       log Kow used: -0.91 (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:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.511E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -23.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4471
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6034  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5382  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7014
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1007
 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):  8.53E-009 Pa (6.4E-011 mm Hg)
  Log Koa (Koawin est  ): 22.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  352 
       Octanol/air (Koa) model:  7.24E+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 = 439.1415 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.537 Min
   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    :  4.425E+004
      Log Koc:  4.646 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.185E+022  hours   (4.939E+020 days)
    Half-Life from Model Lake : 1.293E+023  hours   (5.388E+021 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       2.29e-014       0.585        1000       
   Water     53.8            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

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