Dacomitinib anhydrous C24H25ClFN5O2 structure

Flashcard maker : Chad Lipe

Molecular Formula C24H25ClFN5O2
Average mass 469.939 Da
Density 1.3┬▒0.1 g/cm3
Boiling Point 665.7┬▒55.0 °C at 760 mmHg
Flash Point 356.4┬▒31.5 °C
Molar Refractivity 129.5┬▒0.3 cm3
Polarizability 51.3┬▒0.5 10-24cm3
Surface Tension 62.2┬▒3.0 dyne/cm
Molar Volume 349.5┬▒3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      187 ┬░C (Decomposes) LabNetwork LN01269792
    • Experimental Boiling Point:

      665.7 ┬░C Biosynth J-500784
    • Experimental Gravity:

      356.4 g/mL Biosynth J-500784
    • Experimental Solubility:

      DMSO 75 mg/mL; Water <1 mg/mL; Ethanol <1 mg/mL MedChem Express HY-13272
  • Miscellaneous
    • Bio Activity:

      Dacomitinib(PF299804; PF-00299804) is a potent, orally available, irreversible tyrosine kinase HER 1 (EGFR), HER2 and HER4 inhibitor with IC50 of 6, 45.7 and 73.7 nM for EGFR, ERBB2 and ERBB4, respectively. MedChem Express HY-13272
      Dacomitinib(PF299804; PF-00299804) is a potent, orally available, irreversible tyrosine kinase HER 1 (EGFR), HER2 and HER4 inhibitor with IC50 of 6, 45.7 and 73.7 nM for EGFR, ERBB2 and ERBB4, respectively. ;IC50 value: 6 nM/ 45.7 nM/ 73.7 nM(EGFR/HER2/HER4);Target: EGFR;The phase II clinical trials for Dacomitinib(PF299804) was performing in the treatment of advanced gastric cancer. MedChem Express HY-13272
      EGFR MedChem Express HY-13272
      JAK/STAT Signaling MedChem Express HY-13272
      JAK/STAT Signaling; Protein Tyrosine Kinase/RTK; MedChem Express HY-13272

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3┬▒0.1 g/cm3
Boiling Point: 665.7┬▒55.0 °C at 760 mmHg
Vapour Pressure: 0.0┬▒2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.9┬▒3.0 kJ/mol
Flash Point: 356.4┬▒31.5 °C
Index of Refraction: 1.663
Molar Refractivity: 129.5┬▒0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 1.45
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 7.86
ACD/LogD (pH 7.4): 3.38
ACD/BCF (pH 7.4): 137.05
ACD/KOC (pH 7.4): 674.77
Polar Surface Area: 79 Å2
Polarizability: 51.3┬▒0.5 10-24cm3
Surface Tension: 62.2┬▒3.0 dyne/cm
Molar Volume: 349.5┬▒3.0 cm3

Predicted data is generated using the US Environmental Protection AgencyÔÇÖs EPISuite™

 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 4.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 640.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): 278.05 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.05E-014 (Modified Grain method)
 Subcooled liquid VP: 6.53E-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): 0.2734
 log Kow used: 4.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 65.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.38E-021 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 2.375E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.23 (KowWin est)
 Log Kaw used: -19.249 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 23.479
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.5655
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.0450 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.9040 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3729
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -2.6820
 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): 8.71E-010 Pa (6.53E-012 mm Hg)
 Log Koa (Koawin est ): 23.479
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.45E+003 
 Octanol/air (Koa) model: 7.4E+010 
 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 = 355.6615 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 358.3214 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 21.653 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 21.492 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
 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 : 3.779E+005
 Log Koc: 5.577 

 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 = 2.555 (BCF = 358.8)
 log Kow used: 4.23 (estimated)

 Volatilization from Water:
 Henry LC: 1.38E-021 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.197E+017 hours (3.832E+016 days)
 Half-Life from Model Lake : 1.003E+019 hours (4.181E+017 days)

 Removal In Wastewater Treatment:
 Total removal: 41.52 percent
 Total biodegradation: 0.41 percent
 Total sludge adsorption: 41.11 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 6.1e-010 0.711 1000 
 Water 3.83 4.32e+003 1000 
 Soil 93.2 8.64e+003 1000 
 Sediment 2.99 3.89e+004 0 
 Persistence Time: 8.31e+003 hr


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