Dofetilide C19H27N3O5S2 structure – Flashcards

Flashcard maker : Jill Lopez

Molecular Formula C19H27N3O5S2
Average mass 441.565 Da
Density 1.3±0.1 g/cm3
Boiling Point 614.1±65.0 °C at 760 mmHg
Flash Point 325.2±34.3 °C
Molar Refractivity 114.4±0.4 cm3
Polarizability 45.4±0.5 10-24cm3
Surface Tension 57.7±3.0 dyne/cm
Molar Volume 328.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      150-1540 °C LabNetwork LN01307211
    • Experimental Solubility:

      10 mM in H2O MedChem Express HY-B0232
      DMSO 90 mg/mL; Water <1 mg/mL MedChem Express HY-B0232
      Soluble in 0.1N HCl(aq) and DMSO Axon Medchem 2103
      Soluble to 100 mM in DMSO Tocris Bioscience 3757
  • Miscellaneous
    • Safety:

      5 Axon Medchem 2103
      H303;H313;H317;H333;H334;H335;H373 Axon Medchem 2103
      no pictogram Axon Medchem 2103
      P101;P102;P103;P260;P262;P263;P264;P270;P280;P304;P312;P340 Axon Medchem 2103
      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 3757
      Warning Axon Medchem 2103
    • Bio Activity:

      Dofetilide(Tikosyn) is a class III antiarrhythmic agent. MedChem Express
      Dofetilide(Tikosyn) is a class III antiarrhythmic agent.; Target: Potassium Channel; In patients with congestive heart failure and reduced left ventricular function, dofetilide was effective in converting atrial fibrillation, preventing its recurrence, and reducing the risk of hospitalization for worsening heart failure. MedChem Express HY-B0232
      Dofetilide(Tikosyn) is a class III antiarrhythmic agent.;Target: Potassium Channel;In patients with congestive heart failure and reduced left ventricular function, dofetilide was effective in converting atrial fibrillation, preventing its recurrence, and reducing the risk of hospitalization for worsening heart failure. Dofetilide had no effect on mortality [1]. dofetilide preferentially blocks open (or activated) channels and that the fast inactivation may competitively slow the binding kinetics. Dofetilide acts as a slow-onset/slow-offset open channel blocker of this current at nanomolar concentrations [2]. MedChem Express HY-B0232
      Ion Channels Tocris Bioscience 3757
      KV11.1 (hERG) channel blocker; inhibits rapid delayed rectifier K+ current (IKr) Tocris Bioscience 3757
      Membrane Tranporter/Ion Channel MedChem Express HY-B0232
      Membrane Tranporter/Ion Channel; MedChem Express HY-B0232
      Potassium Channels Tocris Bioscience 3757
      Potassiun Channel MedChem Express HY-B0232
      Selective potassium channel blocker. Blocks KV11.1 (hERG) channels; inhibits the rapid delayed-rectifier K+ current (IKr). Displays class III antiarrhythmic properties. Tocris Bioscience 3757
      Voltage-Gated Potassium Channels Tocris Bioscience 3757

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.2±34.3 °C
Index of Refraction: 1.614
Molar Refractivity: 114.4±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.83
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 27.28
Polar Surface Area: 122 Å2
Polarizability: 45.4±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 328.4±3.0 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) = 2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 582.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 251.37 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.04E-013 (Modified Grain method)
 Subcooled liquid VP: 2.04E-010 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): 256.3
 log Kow used: 2.14 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 85.105 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.05E-015 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.596E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.14 (KowWin est)
 Log Kaw used: -13.367 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 15.507
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5186
 Biowin2 (Non-Linear Model) : 0.0654
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8356 (months )
 Biowin4 (Primary Survey Model) : 2.9313 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.3316
 Biowin6 (MITI Non-Linear Model): 0.0005
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1067
 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): 2.72E-008 Pa (2.04E-010 mm Hg)
 Log Koa (Koawin est ): 15.507
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 110 
 Octanol/air (Koa) model: 789 
 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 = 207.4991 E-12 cm3/molecule-sec
 Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.619 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 : 1.617E+004
 Log Koc: 4.209 

 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 = 0.946 (BCF = 8.833)
 log Kow used: 2.14 (estimated)

 Volatilization from Water:
 Henry LC: 1.05E-015 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.172E+012 hours (4.882E+010 days)
 Half-Life from Model Lake : 1.278E+013 hours (5.326E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 2.40 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.30 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 5.2e-005 1.24 1000 
 Water 20.3 1.44e+003 1000 
 Soil 79.6 2.88e+003 1000 
 Sediment 0.0961 1.3e+004 0 
 Persistence Time: 2.03e+003 hr


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