ChemSpider 2D Image | 4-(4-Chlorophenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one | C22H16ClFN6O

4-(4-Chlorophenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

  • Molecular FormulaC22H16ClFN6O
  • Average mass434.853 Da
  • Monoisotopic mass434.105804 Da
  • ChemSpider ID20319580

More details:

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

4-(4-Chlorophenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one [ACD/IUPAC Name]
4-(4-Chlorophényl)-1-[5-(4-fluorophényl)-1,2,4-triazin-3-yl]-3-méthyl-1,4,5,7-tétrahydro-6H-pyrazolo[3,4-b]pyridin-6-one [French] [ACD/IUPAC Name]
4-(4-Chlorphenyl)-1-[5-(4-fluorphenyl)-1,2,4-triazin-3-yl]-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-on [German] [ACD/IUPAC Name]
6H-Pyrazolo[3,4-b]pyridin-6-one, 4-(4-chlorophenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-1,4,5,7-tetrahydro-3-methyl- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.739
Molar Refractivity: 115.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.16
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 172.49
ACD/KOC (pH 5.5): 1388.95
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 172.49
ACD/KOC (pH 7.4): 1388.95
Polar Surface Area: 86 Å2
Polarizability: 45.8±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 286.9±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-015  (Modified Grain method)
    Subcooled liquid VP: 1.15E-012 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):  14.27
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0934 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.75E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.092E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -18.399  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1324
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4207  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1368  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3060
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5661
 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):  1.53E-010 Pa (1.15E-012 mm Hg)
  Log Koa (Koawin est  ): 20.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+004 
       Octanol/air (Koa) model:  1.86E+008 
   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 =  48.2926 E-12 cm3/molecule-sec
      Half-Life =     0.221 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.658 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    :  1.946E+005
      Log Koc:  5.289 

 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 = 1.206 (BCF = 16.08)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.75E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.252E+017  hours   (5.218E+015 days)
    Half-Life from Model Lake : 1.366E+018  hours   (5.692E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       4.73e-008       5.32         1000       
   Water     12.6            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.63e+003 hr

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