sec-Butyl 3-methylbutanoate C9H18O2 structure – Flashcards
Flashcard maker : Stephen Sanchez
| Molecular Formula | C9H18O2 |
| Average mass | 158.238 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 165.2±8.0 °C at 760 mmHg |
| Flash Point | 50.5±5.4 °C |
| Molar Refractivity | 45.4±0.3 cm3 |
| Polarizability | 18.0±0.5 10-24cm3 |
| Surface Tension | 26.1±3.0 dyne/cm |
| Molar Volume | 181.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 165.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 1.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.2±3.0 kJ/mol |
| Flash Point: | 50.5±5.4 °C |
| Index of Refraction: | 1.415 |
| Molar Refractivity: | 45.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.00 |
| ACD/LogD (pH 5.5): | 2.70 |
| ACD/BCF (pH 5.5): | 66.84 |
| ACD/KOC (pH 5.5): | 704.63 |
| ACD/LogD (pH 7.4): | 2.70 |
| ACD/BCF (pH 7.4): | 66.84 |
| ACD/KOC (pH 7.4): | 704.63 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 18.0±0.5 10-24cm3 |
| Surface Tension: | 26.1±3.0 dyne/cm |
| Molar Volume: | 181.3±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) = 3.17 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): 136.1 log Kow used: 3.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 405.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.60E-004 atm-m3/mole Group Method: 1.77E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.937E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.17 (KowWin est) Log Kaw used: -1.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.576 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8464 Biowin2 (Non-Linear Model) : 0.9922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9897 (weeks ) Biowin4 (Primary Survey Model) : 3.8484 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5842 Biowin6 (MITI Non-Linear Model): 0.7578 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4099 Ready Biodegradability Prediction: YES 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 ): 4.576 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.29E-008 Octanol/air (Koa) model: 9.25E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.64E-007 Mackay model : 1.03E-006 Octanol/air (Koa) model: 7.4E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.3782 E-12 cm3/molecule-sec Half-Life = 1.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.320 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 : 100.9 Log Koc: 2.004 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.738E-003 L/mol-sec Kb Half-Life at pH 8: 2.514 years Kb Half-Life at pH 7: 25.136 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.743 (BCF = 55.33) log Kow used: 3.17 (estimated) Volatilization from Water: Henry LC: 0.00177 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.7 hours Half-Life from Model Lake : 124 hours (5.168 days) Removal In Wastewater Treatment: Total removal: 45.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 5.74 percent Total to Air: 39.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.76 30.6 1000 Water 21.1 360 1000 Soil 72.7 720 1000 Sediment 0.487 3.24e+003 0 Persistence Time: 313 hr
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