Ethosuximide C7H11NO2 structure – Flashcards
Flashcard maker : Jamie Hutchinson
Contents
| Molecular Formula | C7H11NO2 |
| Average mass | 141.168 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 265.3±9.0 °C at 760 mmHg |
| Flash Point | 123.8±18.9 °C |
| Molar Refractivity | 36.0±0.3 cm3 |
| Polarizability | 14.3±0.5 10-24cm3 |
| Surface Tension | 31.0±3.0 dyne/cm |
| Molar Volume | 133.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 265.3±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.3±3.0 kJ/mol |
| Flash Point: | 123.8±18.9 °C |
| Index of Refraction: | 1.451 |
| Molar Refractivity: | 36.0±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.38 |
| ACD/LogD (pH 5.5): | 0.33 |
| ACD/BCF (pH 5.5): | 1.05 |
| ACD/KOC (pH 5.5): | 36.08 |
| ACD/LogD (pH 7.4): | 0.33 |
| ACD/BCF (pH 7.4): | 1.05 |
| ACD/KOC (pH 7.4): | 35.90 |
| Polar Surface Area: | 46 Å2 |
| Polarizability: | 14.3±0.5 10-24cm3 |
| Surface Tension: | 31.0±3.0 dyne/cm |
| Molar Volume: | 133.7±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) = 0.51 Log Kow (Exper. database match) = 0.38 Exper. Ref: Atkinson,HC & Berg,EJ (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 390.99 (Adapted Stein & Brown method) Melting Pt (deg C): 161.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87E-006 (Modified Grain method) MP (exp database): 64.5 deg C Subcooled liquid VP: 1.37E-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): 3.922e+004 log Kow used: 0.38 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.780E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.38 (exp database) Log Kaw used: -5.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.995 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4964 Biowin2 (Non-Linear Model) : 0.3276 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6751 (weeks-months) Biowin4 (Primary Survey Model) : 3.4906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4297 Biowin6 (MITI Non-Linear Model): 0.3903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2487 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): 0.00183 Pa (1.37E-005 mm Hg) Log Koa (Koawin est ): 5.995 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00164 Octanol/air (Koa) model: 2.43E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.056 Mackay model : 0.116 Octanol/air (Koa) model: 1.94E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.5887 E-12 cm3/molecule-sec Half-Life = 0.923 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.076 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0861 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 27.39 Log Koc: 1.438 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: 0.38 (expkow database) Volatilization from Water: Henry LC: 5.93E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.173E+004 hours (488.8 days) Half-Life from Model Lake : 1.281E+005 hours (5337 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.552 22.2 1000 Water 47.9 900 1000 Soil 51.5 1.8e+003 1000 Sediment 0.0941 8.1e+003 0 Persistence Time: 785 hr
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