Propyl 2-methylbutanoate C8H16O2 structure – Flashcards
Flashcard maker : Amari Finch
Contents
| Molecular Formula | C8H16O2 |
| Average mass | 144.211 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 156.3±8.0 °C at 760 mmHg |
| Flash Point | 46.7±8.3 °C |
| Molar Refractivity | 40.8±0.3 cm3 |
| Polarizability | 16.2±0.5 10-24cm3 |
| Surface Tension | 26.3±3.0 dyne/cm |
| Molar Volume | 164.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 156.3±8.0 °C at 760 mmHg |
| Vapour Pressure: | 2.9±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.3±3.0 kJ/mol |
| Flash Point: | 46.7±8.3 °C |
| Index of Refraction: | 1.411 |
| Molar Refractivity: | 40.8±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.65 |
| ACD/LogD (pH 5.5): | 2.42 |
| ACD/BCF (pH 5.5): | 40.51 |
| ACD/KOC (pH 5.5): | 492.37 |
| ACD/LogD (pH 7.4): | 2.42 |
| ACD/BCF (pH 7.4): | 40.51 |
| ACD/KOC (pH 7.4): | 492.37 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 16.2±0.5 10-24cm3 |
| Surface Tension: | 26.3±3.0 dyne/cm |
| Molar Volume: | 164.4±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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 157.09 (Adapted Stein & Brown method) Melting Pt (deg C): -43.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.88 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 356.7 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 759.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.23E-004 atm-m3/mole Group Method: 9.74E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.532E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.76 (KowWin est) Log Kaw used: -1.529 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8531 Biowin2 (Non-Linear Model) : 0.9936 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0207 (weeks ) Biowin4 (Primary Survey Model) : 3.8686 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7256 Biowin6 (MITI Non-Linear Model): 0.8865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6813 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): 351 Pa (2.63 mm Hg) Log Koa (Koawin est ): 4.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.56E-009 Octanol/air (Koa) model: 4.78E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.09E-007 Mackay model : 6.84E-007 Octanol/air (Koa) model: 3.82E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.3773 E-12 cm3/molecule-sec Half-Life = 1.989 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.869 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.97E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 66.63 Log Koc: 1.824 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.233E-002 L/mol-sec Kb Half-Life at pH 8: 1.782 years Kb Half-Life at pH 7: 17.815 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.421 (BCF = 26.39) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.947 hours Half-Life from Model Lake : 121.9 hours (5.081 days) Removal In Wastewater Treatment: Total removal: 31.55 percent Total biodegradation: 0.09 percent Total sludge adsorption: 3.28 percent Total to Air: 28.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 8.37 47.7 1000 Water 23.7 360 1000 Soil 67.6 720 1000 Sediment 0.257 3.24e+003 0 Persistence Time: 294 hr
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