Celecoxib C17H14F3N3O2S structure – Flashcards
Flashcard maker : Ben Powell
Contents
| Molecular Formula | C17H14F3N3O2S |
| Average mass | 381.372 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 529.0±60.0 °C at 760 mmHg |
| Flash Point | 273.7±32.9 °C |
| Molar Refractivity | 91.9±0.5 cm3 |
| Polarizability | 36.4±0.5 10-24cm3 |
| Surface Tension | 46.7±7.0 dyne/cm |
| Molar Volume | 266.4±7.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 529.0±60.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 80.4±3.0 kJ/mol |
| Flash Point: | 273.7±32.9 °C |
| Index of Refraction: | 1.606 |
| Molar Refractivity: | 91.9±0.5 cm3 |
| #H bond acceptors: | 5 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.21 |
| ACD/LogD (pH 5.5): | 3.24 |
| ACD/BCF (pH 5.5): | 169.53 |
| ACD/KOC (pH 5.5): | 1371.79 |
| ACD/LogD (pH 7.4): | 3.23 |
| ACD/BCF (pH 7.4): | 168.65 |
| ACD/KOC (pH 7.4): | 1364.73 |
| Polar Surface Area: | 86 Å2 |
| Polarizability: | 36.4±0.5 10-24cm3 |
| Surface Tension: | 46.7±7.0 dyne/cm |
| Molar Volume: | 266.4±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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.04 (Adapted Stein & Brown method) Melting Pt (deg C): 212.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-009 (Modified Grain method) MP (exp database): 158 deg C Subcooled liquid VP: 2.74E-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): 4.305 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.75E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.387E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -10.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1002 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7686 (months ) Biowin4 (Primary Survey Model) : 2.9546 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2549 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3946 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): 3.65E-006 Pa (2.74E-008 mm Hg) Log Koa (Koawin est ): 13.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.821 Octanol/air (Koa) model: 22.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.967 Mackay model : 0.985 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4768 E-12 cm3/molecule-sec Half-Life = 0.739 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.866 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.471E+005 Log Koc: 5.168 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 = 1.975 (BCF = 94.44) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 7.75E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.475E+009 hours (6.147E+007 days) Half-Life from Model Lake : 1.609E+010 hours (6.706E+008 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 4.32e-005 17.7 1000 Water 9.26 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.739 1.3e+004 0 Persistence Time: 2.82e+003 hr
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