Metaxalone C12H15NO3 structure – Flashcards
Flashcard maker : Lucas Davies
Contents
| Molecular Formula | C12H15NO3 |
| Average mass | 221.252 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 453.6±14.0 °C at 760 mmHg |
| Flash Point | 228.2±20.1 °C |
| Molar Refractivity | 59.5±0.3 cm3 |
| Polarizability | 23.6±0.5 10-24cm3 |
| Surface Tension | 38.2±3.0 dyne/cm |
| Molar Volume | 194.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 453.6±14.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 71.3±3.0 kJ/mol |
| Flash Point: | 228.2±20.1 °C |
| Index of Refraction: | 1.525 |
| Molar Refractivity: | 59.5±0.3 cm3 |
| #H bond acceptors: | 4 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.42 |
| ACD/LogD (pH 5.5): | 2.29 |
| ACD/BCF (pH 5.5): | 32.27 |
| ACD/KOC (pH 5.5): | 418.38 |
| ACD/LogD (pH 7.4): | 2.29 |
| ACD/BCF (pH 7.4): | 32.26 |
| ACD/KOC (pH 7.4): | 418.38 |
| Polar Surface Area: | 48 Å2 |
| Polarizability: | 23.6±0.5 10-24cm3 |
| Surface Tension: | 38.2±3.0 dyne/cm |
| Molar Volume: | 194.3±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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 371.49 (Adapted Stein & Brown method) Melting Pt (deg C): 125.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.41E-006 (Modified Grain method) MP (exp database): 122 deg C Subcooled liquid VP: 4.06E-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): 205.3 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 151.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.254E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -7.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9630 Biowin2 (Non-Linear Model) : 0.9863 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4557 (weeks-months) Biowin4 (Primary Survey Model) : 3.6622 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3948 Biowin6 (MITI Non-Linear Model): 0.3523 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0703 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): 0.00541 Pa (4.06E-005 mm Hg) Log Koa (Koawin est ): 10.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000554 Octanol/air (Koa) model: 0.00891 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0196 Mackay model : 0.0425 Octanol/air (Koa) model: 0.416 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.0653 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.750 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.031 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 774.1 Log Koc: 2.889 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 = 1.300 (BCF = 19.93) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 2.68E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.25E+006 hours (1.354E+005 days) Half-Life from Model Lake : 3.545E+007 hours (1.477E+006 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.00215 1.5 1000 Water 15.3 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.152 8.1e+003 0 Persistence Time: 1.65e+003 hr
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