Mefenamic acid C15H15NO2 structure – Flashcards
Flashcard maker : Jennifer Hawkins
Contents
| Molecular Formula | C15H15NO2 |
| Average mass | 241.285 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 398.8±30.0 °C at 760 mmHg |
| Flash Point | 195.0±24.6 °C |
| Molar Refractivity | 72.2±0.3 cm3 |
| Polarizability | 28.6±0.5 10-24cm3 |
| Surface Tension | 51.8±3.0 dyne/cm |
| Molar Volume | 200.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.2±0.1 g/cm3 |
| Boiling Point: | 398.8±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 68.5±3.0 kJ/mol |
| Flash Point: | 195.0±24.6 °C |
| Index of Refraction: | 1.639 |
| Molar Refractivity: | 72.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.33 |
| ACD/LogD (pH 5.5): | 3.49 |
| ACD/BCF (pH 5.5): | 115.45 |
| ACD/KOC (pH 5.5): | 388.89 |
| ACD/LogD (pH 7.4): | 2.04 |
| ACD/BCF (pH 7.4): | 4.09 |
| ACD/KOC (pH 7.4): | 13.76 |
| Polar Surface Area: | 49 Å2 |
| Polarizability: | 28.6±0.5 10-24cm3 |
| Surface Tension: | 51.8±3.0 dyne/cm |
| Molar Volume: | 200.6±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) = 5.28 Log Kow (Exper. database match) = 5.12 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.98 (Adapted Stein & Brown method) Melting Pt (deg C): 152.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-008 (Modified Grain method) MP (exp database): 230-231 deg C Subcooled liquid VP: 9.31E-006 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): 1.121 log Kow used: 5.12 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 20 mg/L (30 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6862 mg/L Wat Sol (Exper. database match) = 20.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.651E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (exp database) Log Kaw used: -8.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6851 Biowin2 (Non-Linear Model) : 0.7776 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4692 (weeks-months) Biowin4 (Primary Survey Model) : 3.2619 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3540 Biowin6 (MITI Non-Linear Model): 0.1460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5877 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): 0.00124 Pa (9.31E-006 mm Hg) Log Koa (Koawin est ): 14.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00242 Octanol/air (Koa) model: 30.8 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0803 Mackay model : 0.162 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.7920 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 461.2 Log Koc: 2.664 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 = 0.750 (BCF = 5.623) log Kow used: 5.12 (expkow database) Volatilization from Water: Henry LC: 2.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.539E+007 hours (1.474E+006 days) Half-Life from Model Lake : 3.86E+008 hours (1.609E+007 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.000274 1.28 1000 Water 7.55 900 1000 Soil 70.1 1.8e+003 1000 Sediment 22.3 8.1e+003 0 Persistence Time: 2.33e+003 hr
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