deracoxib C17H14F3N3O3S structure – Flashcards
Flashcard maker : Jonathan Walsh
Contents
| Molecular Formula | C17H14F3N3O3S |
| Average mass | 397.372 Da |
| Density | 1.5±0.1 g/cm3 |
| Boiling Point | 575.5±60.0 °C at 760 mmHg |
| Flash Point | 301.9±32.9 °C |
| Molar Refractivity | 92.7±0.5 cm3 |
| Polarizability | 36.8±0.5 10-24cm3 |
| Surface Tension | 47.0±7.0 dyne/cm |
| Molar Volume | 267.5±7.0 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: | 1.5±0.1 g/cm3 |
| Boiling Point: | 575.5±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 86.2±3.0 kJ/mol |
| Flash Point: | 301.9±32.9 °C |
| Index of Refraction: | 1.610 |
| Molar Refractivity: | 92.7±0.5 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.54 |
| ACD/LogD (pH 5.5): | 2.68 |
| ACD/BCF (pH 5.5): | 64.03 |
| ACD/KOC (pH 5.5): | 683.32 |
| ACD/LogD (pH 7.4): | 2.68 |
| ACD/BCF (pH 7.4): | 63.71 |
| ACD/KOC (pH 7.4): | 679.91 |
| Polar Surface Area: | 96 Å2 |
| Polarizability: | 36.8±0.5 10-24cm3 |
| Surface Tension: | 47.0±7.0 dyne/cm |
| Molar Volume: | 267.5±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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.89 (Adapted Stein & Brown method) Melting Pt (deg C): 218.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-010 (Modified Grain method) Subcooled liquid VP: 1.29E-008 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): 19.12 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.3721 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.035E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -12.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.601 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1197 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8560 (months ) Biowin4 (Primary Survey Model) : 3.3650 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1663 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2042 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): 1.72E-006 Pa (1.29E-008 mm Hg) Log Koa (Koawin est ): 14.601 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74 Octanol/air (Koa) model: 97.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.2792 E-12 cm3/molecule-sec Half-Life = 0.197 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.365 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.396E+004 Log Koc: 4.869 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 = 1.302 (BCF = 20.06) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 2.44E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.783E+010 hours (1.993E+009 days) Half-Life from Model Lake : 5.218E+011 hours (2.174E+010 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 1.36e-005 4.73 1000 Water 13.6 1.44e+003 1000 Soil 86.3 2.88e+003 1000 Sediment 0.141 1.3e+004 0 Persistence Time: 2.45e+003 hr
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