Flurbiprofen C15H13FO2 structure – Flashcards
Flashcard maker : Noah Thomson
Contents
| Molecular Formula | C15H13FO2 |
| Average mass | 244.261 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 376.2±30.0 °C at 760 mmHg |
| Flash Point | 181.3±24.6 °C |
| Molar Refractivity | 66.6±0.3 cm3 |
| Polarizability | 26.4±0.5 10-24cm3 |
| Surface Tension | 44.1±3.0 dyne/cm |
| Molar Volume | 203.6±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: | 376.2±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 65.8±3.0 kJ/mol |
| Flash Point: | 181.3±24.6 °C |
| Index of Refraction: | 1.568 |
| Molar Refractivity: | 66.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.11 |
| ACD/LogD (pH 5.5): | 2.44 |
| ACD/BCF (pH 5.5): | 19.83 |
| ACD/KOC (pH 5.5): | 120.11 |
| ACD/LogD (pH 7.4): | 0.68 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 2.08 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 26.4±0.5 10-24cm3 |
| Surface Tension: | 44.1±3.0 dyne/cm |
| Molar Volume: | 203.6±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) = 3.81 Log Kow (Exper. database match) = 4.16 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.71 (Adapted Stein & Brown method) Melting Pt (deg C): 133.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.56E-006 (Modified Grain method) MP (exp database): 110-111 deg C Subcooled liquid VP: 2.44E-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): 17.7 log Kow used: 4.16 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 8 mg/L (22 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.374 mg/L Wat Sol (Exper. database match) = 8.00 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 : 5.26E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.464E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.16 (exp database) Log Kaw used: -6.667 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.827 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0767 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5642 (weeks-months) Biowin4 (Primary Survey Model) : 3.8307 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2404 Biowin6 (MITI Non-Linear Model): 0.0022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3167 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): 0.00325 Pa (2.44E-005 mm Hg) Log Koa (Koawin est ): 10.827 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000922 Octanol/air (Koa) model: 0.0165 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0322 Mackay model : 0.0687 Octanol/air (Koa) model: 0.569 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.7776 E-12 cm3/molecule-sec Half-Life = 1.219 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.623 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0505 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2760 Log Koc: 3.441 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 = 0.500 (BCF = 3.162) log Kow used: 4.16 (expkow database) Volatilization from Water: Henry LC: 5.26E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.74E+005 hours (7249 days) Half-Life from Model Lake : 1.898E+006 hours (7.908E+004 days) Removal In Wastewater Treatment: Total removal: 37.86 percent Total biodegradation: 0.38 percent Total sludge adsorption: 37.48 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 0.0364 29.3 1000 Water 10.9 900 1000 Soil 85.3 1.8e+003 1000 Sediment 3.75 8.1e+003 0 Persistence Time: 1.86e+003 hr
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