Felbinac C14H12O2 structure – Flashcards
Flashcard maker : Jacob Herring
Contents
| Molecular Formula | C14H12O2 |
| Average mass | 212.244 Da |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 389.8±21.0 °C at 760 mmHg |
| Flash Point | 286.6±17.2 °C |
| Molar Refractivity | 62.0±0.3 cm3 |
| Polarizability | 24.6±0.5 10-24cm3 |
| Surface Tension | 47.8±3.0 dyne/cm |
| Molar Volume | 182.2±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: | 389.8±21.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.9 mmHg at 25°C |
| Enthalpy of Vaporization: | 67.4±3.0 kJ/mol |
| Flash Point: | 286.6±17.2 °C |
| Index of Refraction: | 1.596 |
| Molar Refractivity: | 62.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.26 |
| ACD/LogD (pH 5.5): | 2.02 |
| ACD/BCF (pH 5.5): | 10.12 |
| ACD/KOC (pH 5.5): | 81.37 |
| ACD/LogD (pH 7.4): | 0.23 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.33 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 24.6±0.5 10-24cm3 |
| Surface Tension: | 47.8±3.0 dyne/cm |
| Molar Volume: | 182.2±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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.77 (Adapted Stein & Brown method) Melting Pt (deg C): 130.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-006 (Modified Grain method) MP (exp database): 160.5 deg C Subcooled liquid VP: 2.71E-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): 176.3 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.774 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.743E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -6.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.047 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9019 Biowin2 (Non-Linear Model) : 0.9532 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0419 (weeks ) Biowin4 (Primary Survey Model) : 3.8634 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2801 Biowin6 (MITI Non-Linear Model): 0.1809 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2604 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): 0.00361 Pa (2.71E-005 mm Hg) Log Koa (Koawin est ): 10.047 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00083 Octanol/air (Koa) model: 0.00274 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0291 Mackay model : 0.0623 Octanol/air (Koa) model: 0.18 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.1013 E-12 cm3/molecule-sec Half-Life = 1.320 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.843 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0457 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 989 Log Koc: 2.995 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: 3.19 (estimated) Volatilization from Water: Henry LC: 3.4E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.509E+005 hours (1.045E+004 days) Half-Life from Model Lake : 2.737E+006 hours (1.14E+005 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.0616 31.7 1000 Water 16.7 360 1000 Soil 82.8 720 1000 Sediment 0.402 3.24e+003 0 Persistence Time: 765 hr
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