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
- Miscellaneous
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
Click to predict properties on the Chemicalize site
