ChemSpider 2D Image | 5-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one | C22H19N5O2

5-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one

  • Molecular FormulaC22H19N5O2
  • Average mass385.419 Da
  • Monoisotopic mass385.153870 Da
  • ChemSpider ID566199

More details:

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

4H-Pyrazolo[3,4-d]pyrimidin-4-one, 5-[2-(3,4-dihydro-1(2H)-quinolinyl)-2-oxoethyl]-1,5-dihydro-1-phenyl- [ACD/Index Name]
5-[2-(3,4-Dihydro-1(2H)-chinolinyl)-2-oxoethyl]-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-on [German] [ACD/IUPAC Name]
5-[2-(3,4-Dihydro-1(2H)-quinoléinyl)-2-oxoéthyl]-1-phényl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [French] [ACD/IUPAC Name]
5-[2-(3,4-Dihydro-1(2H)-quinolinyl)-2-oxoethyl]-1-phenyl-1,5-dihydro-4H-pyrazolo[3,4-d]pyrimidin-4-one [ACD/IUPAC Name]
5-[2-(3,4-Dihydro-2H-quinolin-1-yl)-2-oxo-ethyl]-1-phenyl-1,5-dihydro-pyrazolo[3,4-d]pyrimidin-4-one
5-(2-(3,4-dihydroquinolin-1(2h)-yl)-2-oxoethyl)-1-phenyl-1,5-dihydro-4h-pyrazolo[3,4-d]pyrimidin-4-one
5-(2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4(5H)-one
5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-one
5-[2-oxo-2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1-phenyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-4-one
841211-70-9 [RN]

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

BAS 07185968 [DBID]
MLS000075071 [DBID]
SMR000014257 [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: 677.3±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.4±3.0 kJ/mol
    Flash Point: 363.4±34.3 °C
    Index of Refraction: 1.721
    Molar Refractivity: 110.9±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.78
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.22
    ACD/KOC (pH 5.5): 340.76
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.22
    ACD/KOC (pH 7.4): 340.77
    Polar Surface Area: 71 Å2
    Polarizability: 44.0±0.5 10-24cm3
    Surface Tension: 60.9±7.0 dyne/cm
    Molar Volume: 280.3±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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-013  (Modified Grain method)
    Subcooled liquid VP: 7.95E-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):  139.7
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  138.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.059E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -14.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1671
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1862  (months      )
   Biowin4 (Primary Survey Model) :   3.6389  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0535
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3322
 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):  1.06E-008 Pa (7.95E-011 mm Hg)
  Log Koa (Koawin est  ): 16.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  283 
       Octanol/air (Koa) model:  4.1E+003 
   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 =  68.2584 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.880 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    :  1.145E+004
      Log Koc:  4.059 

 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 = 0.590 (BCF = 3.89)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.64E+013  hours   (6.832E+011 days)
    Half-Life from Model Lake : 1.789E+014  hours   (7.453E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       1.17e-005       3.76         1000       
   Water     30.5            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  0.0883          1.3e+004     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement