2-Methylbutanoic anhydride C10H18O3 structure – Flashcards
Flashcard maker : Marguerite Castillo
| Molecular Formula | C10H18O3 |
| Average mass | 186.248 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 259.5±0.0 °C at 760 mmHg |
| Flash Point | 90.0±0.0 °C |
| Molar Refractivity | 50.1±0.3 cm3 |
| Polarizability | 19.9±0.5 10-24cm3 |
| Surface Tension | 29.6±3.0 dyne/cm |
| Molar Volume | 195.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 259.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 49.7±3.0 kJ/mol |
| Flash Point: | 90.0±0.0 °C |
| Index of Refraction: | 1.427 |
| Molar Refractivity: | 50.1±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.34 |
| ACD/LogD (pH 5.5): | 2.01 |
| ACD/BCF (pH 5.5): | 19.96 |
| ACD/KOC (pH 5.5): | 296.66 |
| ACD/LogD (pH 7.4): | 2.01 |
| ACD/BCF (pH 7.4): | 19.96 |
| ACD/KOC (pH 7.4): | 296.66 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 19.9±0.5 10-24cm3 |
| Surface Tension: | 29.6±3.0 dyne/cm |
| Molar Volume: | 195.0±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) = 2.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.67 (Adapted Stein & Brown method) Melting Pt (deg C): -43.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 649.3 log Kow used: 2.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1797.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.95E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.247E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.22 (KowWin est) Log Kaw used: -2.098 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6589 Biowin2 (Non-Linear Model) : 0.5900 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7876 (weeks ) Biowin4 (Primary Survey Model) : 3.5790 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1572 Biowin6 (MITI Non-Linear Model): 0.1077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2381 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): 233 Pa (1.75 mm Hg) Log Koa (Koawin est ): 4.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-008 Octanol/air (Koa) model: 5.11E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.64E-007 Mackay model : 1.03E-006 Octanol/air (Koa) model: 4.08E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.4462 E-12 cm3/molecule-sec Half-Life = 2.406 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.46E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.68 Log Koc: 1.426 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.595E+003 L/mol-sec Kb Half-Life at pH 8: 7.241 minutes Kb Half-Life at pH 7: 1.207 hours Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.011 (BCF = 10.26) log Kow used: 2.22 (estimated) Volatilization from Water: Henry LC: 0.000195 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.49 hours Half-Life from Model Lake : 174.3 hours (7.264 days) Removal In Wastewater Treatment: Total removal: 10.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.25 percent Total to Air: 8.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.11 57.7 1000 Water 27.3 360 1000 Soil 65.4 720 1000 Sediment 0.126 3.24e+003 0 Persistence Time: 334 hr
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