parecoxib C19H18N2O4S structure – Flashcards
Flashcard maker : Alicia Bennett
| Molecular Formula | C19H18N2O4S |
| Average mass | 370.422 Da |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | |
| Flash Point | |
| Molar Refractivity | 97.5±0.4 cm3 |
| Polarizability | 38.7±0.5 10-24cm3 |
| Surface Tension | 47.7±3.0 dyne/cm |
| Molar Volume | 293.0±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: | |
| Vapour Pressure: | |
| Enthalpy of Vaporization: | |
| Flash Point: | |
| Index of Refraction: | 1.580 |
| Molar Refractivity: | 97.5±0.4 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.72 |
| ACD/LogD (pH 5.5): | 1.98 |
| ACD/BCF (pH 5.5): | 13.95 |
| ACD/KOC (pH 5.5): | 160.29 |
| ACD/LogD (pH 7.4): | 0.70 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 8.35 |
| Polar Surface Area: | 98 Å2 |
| Polarizability: | 38.7±0.5 10-24cm3 |
| Surface Tension: | 47.7±3.0 dyne/cm |
| Molar Volume: | 293.0±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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.10 (Adapted Stein & Brown method) Melting Pt (deg C): 256.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.36E-013 (Modified Grain method) Subcooled liquid VP: 1.12E-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): 10.47 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.91595 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.55E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.564E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -11.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7540 Biowin2 (Non-Linear Model) : 0.5312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3277 (weeks-months) Biowin4 (Primary Survey Model) : 3.2497 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2246 Biowin6 (MITI Non-Linear Model): 0.0018 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2300 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): 1.49E-008 Pa (1.12E-010 mm Hg) Log Koa (Koawin est ): 14.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 201 Octanol/air (Koa) model: 79.1 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 = 20.0785 E-12 cm3/molecule-sec Half-Life = 0.533 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.393 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 : 3.281E+005 Log Koc: 5.516 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 = 1.687 (BCF = 48.69) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 9.55E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.18E+010 hours (4.916E+008 days) Half-Life from Model Lake : 1.287E+011 hours (5.363E+009 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.00972 12.8 1000 Water 12.6 900 1000 Soil 87 1.8e+003 1000 Sediment 0.36 8.1e+003 0 Persistence Time: 1.77e+003 hr
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