Leflunomide C12H9F3N2O2 structure – Flashcards
Flashcard maker : Alexander Barker
Contents
| Molecular Formula | C12H9F3N2O2 |
| Average mass | 270.207 Da |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 289.3±40.0 °C at 760 mmHg |
| Flash Point | 128.8±27.3 °C |
| Molar Refractivity | 61.0±0.3 cm3 |
| Polarizability | 24.2±0.5 10-24cm3 |
| Surface Tension | 40.6±3.0 dyne/cm |
| Molar Volume | 194.1±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.4±0.1 g/cm3 |
| Boiling Point: | 289.3±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.9±3.0 kJ/mol |
| Flash Point: | 128.8±27.3 °C |
| Index of Refraction: | 1.541 |
| Molar Refractivity: | 61.0±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.95 |
| ACD/LogD (pH 5.5): | 2.20 |
| ACD/BCF (pH 5.5): | 27.82 |
| ACD/KOC (pH 5.5): | 376.21 |
| ACD/LogD (pH 7.4): | 2.20 |
| ACD/BCF (pH 7.4): | 27.81 |
| ACD/KOC (pH 7.4): | 376.18 |
| Polar Surface Area: | 55 Å2 |
| Polarizability: | 24.2±0.5 10-24cm3 |
| Surface Tension: | 40.6±3.0 dyne/cm |
| Molar Volume: | 194.1±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) = 2.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 378.79 (Adapted Stein & Brown method) Melting Pt (deg C): 155.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-006 (Modified Grain method) 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): 152.7 log Kow used: 2.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.356 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.910E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.43 (KowWin est) Log Kaw used: -8.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3633 Biowin2 (Non-Linear Model) : 0.0381 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9600 (months ) Biowin4 (Primary Survey Model) : 3.3204 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1696 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5807 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 ): 10.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00083 Octanol/air (Koa) model: 0.0132 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0291 Mackay model : 0.0623 Octanol/air (Koa) model: 0.513 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3337 E-12 cm3/molecule-sec Half-Life = 1.458 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.502 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 : 2323 Log Koc: 3.366 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 = 1.172 (BCF = 14.88) log Kow used: 2.43 (estimated) Volatilization from Water: Henry LC: 1.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.825E+006 hours (3.26E+005 days) Half-Life from Model Lake : 8.536E+007 hours (3.557E+006 days) Removal In Wastewater Treatment: Total removal: 2.91 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.81 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 0.000753 35 1000 Water 15.6 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 2.31e+003 hr
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