Flufenamic Acid C14H10F3NO2 structure – Flashcards
Flashcard maker : Deacon Kirby
Contents
| Molecular Formula | C14H10F3NO2 |
| Average mass | 281.230 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 373.9±42.0 °C at 760 mmHg |
| Flash Point | 179.9±27.9 °C |
| Molar Refractivity | 67.5±0.3 cm3 |
| Polarizability | 26.8±0.5 10-24cm3 |
| Surface Tension | 44.3±3.0 dyne/cm |
| Molar Volume | 201.5±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: | 1.4±0.1 g/cm3 |
| Boiling Point: | 373.9±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.5±3.0 kJ/mol |
| Flash Point: | 179.9±27.9 °C |
| Index of Refraction: | 1.585 |
| Molar Refractivity: | 67.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 2 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.62 |
| ACD/LogD (pH 5.5): | 3.52 |
| ACD/BCF (pH 5.5): | 102.69 |
| ACD/KOC (pH 5.5): | 291.33 |
| ACD/LogD (pH 7.4): | 2.29 |
| ACD/BCF (pH 7.4): | 6.05 |
| ACD/KOC (pH 7.4): | 17.15 |
| Polar Surface Area: | 49 Å2 |
| Polarizability: | 26.8±0.5 10-24cm3 |
| Surface Tension: | 44.3±3.0 dyne/cm |
| Molar Volume: | 201.5±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) = 5.15 Log Kow (Exper. database match) = 5.25 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.19 (Adapted Stein & Brown method) Melting Pt (deg C): 139.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-006 (Modified Grain method) MP (exp database): 133.5 deg C Subcooled liquid VP: 2.8E-005 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): 0.5178 log Kow used: 5.25 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 9.09 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.16748 mg/L Wat Sol (Exper. database match) = 9.09 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 : 1.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.629E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (exp database) Log Kaw used: -8.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0363 Biowin2 (Non-Linear Model) : 0.0022 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0176 (months ) Biowin4 (Primary Survey Model) : 3.0670 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2126 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0604 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): 0.00373 Pa (2.8E-005 mm Hg) Log Koa (Koawin est ): 13.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000804 Octanol/air (Koa) model: 5.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0282 Mackay model : 0.0604 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 76.9629 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.668 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0443 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1204 Log Koc: 3.081 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: 5.25 (expkow database) Volatilization from Water: Henry LC: 1.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.336E+006 hours (2.223E+005 days) Half-Life from Model Lake : 5.821E+007 hours (2.426E+006 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.000663 3.34 1000 Water 5.14 1.44e+003 1000 Soil 68.1 2.88e+003 1000 Sediment 26.7 1.3e+004 0 Persistence Time: 3.83e+003 hr
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