ChemSpider 2D Image | N-{1-[1-(4-Fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl}-1-adamantanecarboxamide | C26H26FN7O2

N-{1-[1-(4-Fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl}-1-adamantanecarboxamide

  • Molecular FormulaC26H26FN7O2
  • Average mass487.529 Da
  • Monoisotopic mass487.213196 Da
  • ChemSpider ID21099439

More details:

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

N-{1-[1-(4-Fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl}-1-adamantanecarboxamide [ACD/IUPAC Name]
N-{1-[1-(4-Fluorophényl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-méthyl-1H-pyrazol-5-yl}-1-adamantanecarboxamide [French] [ACD/IUPAC Name]
N-{1-[1-(4-Fluorphenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl}-1-adamantancarboxamid [German] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxamide, N-[1-[1-(4-fluorophenyl)-4,5-dihydro-4-oxo-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-3-methyl-1H-pyrazol-5-yl]- [ACD/Index Name]
(3r,5r,7r)-N-(1-(1-(4-fluorophenyl)-4-oxo-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-3-methyl-1H-pyrazol-5-yl)adamantane-1-carboxamide
1019098-45-3 [RN]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.819
Molar Refractivity: 129.6±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.40
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 117.18
ACD/KOC (pH 5.5): 1022.28
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 14.36
ACD/KOC (pH 7.4): 125.31
Polar Surface Area: 106 Å2
Polarizability: 51.4±0.5 10-24cm3
Surface Tension: 69.5±7.0 dyne/cm
Molar Volume: 298.1±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  794.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.11E-020  (Modified Grain method)
    Subcooled liquid VP: 4.67E-016 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):  0.7783
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.83129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.51E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.509E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -14.989  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0035
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3194  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1432
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1186
 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):  6.23E-014 Pa (4.67E-016 mm Hg)
  Log Koa (Koawin est  ): 18.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.82E+007 
       Octanol/air (Koa) model:  8.69E+005 
   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 = 252.9388 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.507 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  8.671E+005
      Log Koc:  5.938 

 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 = 2.044 (BCF = 110.7)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.51E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.15E+013  hours   (2.146E+012 days)
    Half-Life from Model Lake : 5.619E+014  hours   (2.341E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.00963         0.942        1000       
   Water     7.13            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  0.918           3.89e+004    0          
     Persistence Time: 4.37e+003 hr

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