Tafamidis C_{14}H_{7}Cl_{2}NO_{3} structure
Molecular Formula | C_{14}H_{7}Cl_{2}NO_{3} |
Average mass | 308.116 Da |
Density | 1.5±0.1 g/cm^{3} |
Boiling Point | 486.7±40.0 °C at 760 mmHg |
Flash Point | 248.1±27.3 °C |
Molar Refractivity | 75.8±0.3 cm^{3} |
Polarizability | 30.0±0.5 10^{-24}cm^{3} |
Surface Tension | 62.7±3.0 dyne/cm |
Molar Volume | 201.3±3.0 cm^{3} |
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
Density: | 1.5±0.1 g/cm^{3} |
Boiling Point: | 486.7±40.0 °C at 760 mmHg |
Vapour Pressure: | 0.0±1.3 mmHg at 25°C |
Enthalpy of Vaporization: | 79.3±3.0 kJ/mol |
Flash Point: | 248.1±27.3 °C |
Index of Refraction: | 1.677 |
Molar Refractivity: | 75.8±0.3 cm^{3} |
#H bond acceptors: | 4 |
#H bond donors: | 1 |
#Freely Rotating Bonds: | 2 |
#Rule of 5 Violations: | 1 |
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 460.74 (Adapted Stein & Brown method) Melting Pt (deg C): 194.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-009 (Modified Grain method) Subcooled liquid VP: 2.66E-007 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): 1.17 log Kow used: 4.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.82706 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.83E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.532E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.65 (KowWin est) Log Kaw used: -10.623 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4129 Biowin2 (Non-Linear Model) : 0.0486 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1929 (months ) Biowin4 (Primary Survey Model) : 3.0803 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2341 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2755 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): 3.55E-005 Pa (2.66E-007 mm Hg) Log Koa (Koawin est ): 15.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0846 Octanol/air (Koa) model: 460 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.753 Mackay model : 0.871 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.9694 E-12 cm3/molecule-sec Half-Life = 2.695 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 32.336 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.812 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8645 Log Koc: 3.937 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 = 0.500 (BCF = 3.162) log Kow used: 4.65 (estimated) Volatilization from Water: Henry LC: 5.83E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.763E+009 hours (7.345E+007 days) Half-Life from Model Lake : 1.923E+010 hours (8.013E+008 days) Removal In Wastewater Treatment: Total removal: 63.62 percent Total biodegradation: 0.58 percent Total sludge adsorption: 63.05 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 1.33e-005 64.7 1000 Water 7.31 1.44e+003 1000 Soil 82.5 2.88e+003 1000 Sediment 10.2 1.3e+004 0 Persistence Time: 3.18e+003 hr
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