tert-Butyl pentanoate C9H18O2 structure – Flashcards
Flashcard maker : Matilda Campbell
| Molecular Formula | C9H18O2 |
| Average mass | 158.238 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 164.4±8.0 °C at 760 mmHg |
| Flash Point | 52.1±9.7 °C |
| Molar Refractivity | 45.5±0.3 cm3 |
| Polarizability | 18.0±0.5 10-24cm3 |
| Surface Tension | 26.6±3.0 dyne/cm |
| Molar Volume | 180.6±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: | 164.4±8.0 °C at 760 mmHg |
| Vapour Pressure: | 2.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 40.1±3.0 kJ/mol |
| Flash Point: | 52.1±9.7 °C |
| Index of Refraction: | 1.418 |
| Molar Refractivity: | 45.5±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): | 3.07 |
| ACD/BCF (pH 5.5): | 127.42 |
| ACD/KOC (pH 5.5): | 1118.24 |
| ACD/LogD (pH 7.4): | 3.07 |
| ACD/BCF (pH 7.4): | 127.42 |
| ACD/KOC (pH 7.4): | 1118.24 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 18.0±0.5 10-24cm3 |
| Surface Tension: | 26.6±3.0 dyne/cm |
| Molar Volume: | 180.6±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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 170.07 (Adapted Stein & Brown method) Melting Pt (deg C): -25.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 126.8 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 355.46 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: 9.52E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.562E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -1.406 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.616 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7709 Biowin2 (Non-Linear Model) : 0.9930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0759 (weeks ) Biowin4 (Primary Survey Model) : 3.9640 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8026 Biowin6 (MITI Non-Linear Model): 0.8974 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1157 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): 189 Pa (1.42 mm Hg) Log Koa (Koawin est ): 4.616 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-008 Octanol/air (Koa) model: 1.01E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.72E-007 Mackay model : 1.27E-006 Octanol/air (Koa) model: 8.11E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.5871 E-12 cm3/molecule-sec Half-Life = 2.982 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 35.781 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.2E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 88.92 Log Koc: 1.949 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.391E-002 L/mol-sec Kb Half-Life at pH 8: 335.569 days Kb Half-Life at pH 7: 9.187 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.771 (BCF = 58.97) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 0.000952 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.057 hours Half-Life from Model Lake : 127.9 hours (5.33 days) Removal In Wastewater Treatment: Total removal: 33.44 percent Total biodegradation: 0.11 percent Total sludge adsorption: 6.67 percent Total to Air: 26.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 7.29 71.6 1000 Water 18.6 360 1000 Soil 73.6 720 1000 Sediment 0.464 3.24e+003 0 Persistence Time: 372 hr
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