ChemSpider 2D Image | 6-Methyl-3-{[4-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]carbonyl}-1-[3-(trifluoromethyl)phenyl]-4(1H)-pyridazinone | C23H21F3N8O2

6-Methyl-3-{[4-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]carbonyl}-1-[3-(trifluoromethyl)phenyl]-4(1H)-pyridazinone

  • Molecular FormulaC23H21F3N8O2
  • Average mass498.460 Da
  • Monoisotopic mass498.173950 Da
  • ChemSpider ID11761805

More details:

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

4(1H)-Pyridazinone, 6-methyl-3-[[4-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]carbonyl]-1-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
6-Methyl-3-{[4-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]carbonyl}-1-[3-(trifluormethyl)phenyl]-4(1H)-pyridazinon [German] [ACD/IUPAC Name]
6-Methyl-3-{[4-(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-piperazinyl]carbonyl}-1-[3-(trifluoromethyl)phenyl]-4(1H)-pyridazinone [ACD/IUPAC Name]
6-Méthyl-3-{[4-(1-méthyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-pipérazinyl]carbonyl}-1-[3-(trifluorométhyl)phényl]-4(1H)-pyridazinone [French] [ACD/IUPAC 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: 644.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.1±3.0 kJ/mol
Flash Point: 343.7±34.3 °C
Index of Refraction: 1.688
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 0.22
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.22
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 31.29
Polar Surface Area: 100 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 55.2±7.0 dyne/cm
Molar Volume: 328.7±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-014  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  1.274
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  334.21 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.69E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -18.959  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.189
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0015
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2532  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7494  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4239
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4838
 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):  1.49E-009 Pa (1.12E-011 mm Hg)
  Log Koa (Koawin est  ): 22.189
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E+003 
       Octanol/air (Koa) model:  3.79E+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 = 279.8654 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.517 Min
   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    :  2.212E+004
      Log Koc:  4.345 

 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 = 1.788 (BCF = 61.38)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.69E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.859E+017  hours   (2.025E+016 days)
    Half-Life from Model Lake : 5.301E+018  hours   (2.209E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       7.97e-010       0.884        1000       
   Water     5.65            4.32e+003    1000       
   Soil      94.1            8.64e+003    1000       
   Sediment  0.291           3.89e+004    0          
     Persistence Time: 7.09e+003 hr

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