Hexyl formate C7H14O2 structure – Flashcards
Flashcard maker : Claire Forth
Contents
| Molecular Formula | C7H14O2 |
| Average mass | 130.185 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 155.9±3.0 °C at 760 mmHg |
| Flash Point | 47.8±0.0 °C |
| Molar Refractivity | 36.4±0.3 cm3 |
| Polarizability | 14.4±0.5 10-24cm3 |
| Surface Tension | 27.8±3.0 dyne/cm |
| Molar Volume | 147.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 155.9±3.0 °C at 760 mmHg |
| Vapour Pressure: | 3.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.3±3.0 kJ/mol |
| Flash Point: | 47.8±0.0 °C |
| Index of Refraction: | 1.407 |
| Molar Refractivity: | 36.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.42 |
| ACD/LogD (pH 5.5): | 2.48 |
| ACD/BCF (pH 5.5): | 45.24 |
| ACD/KOC (pH 5.5): | 532.88 |
| ACD/LogD (pH 7.4): | 2.48 |
| ACD/BCF (pH 7.4): | 45.24 |
| ACD/KOC (pH 7.4): | 532.88 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 14.4±0.5 10-24cm3 |
| Surface Tension: | 27.8±3.0 dyne/cm |
| Molar Volume: | 147.8±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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 150.42 (Adapted Stein & Brown method) Melting Pt (deg C): -35.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1 (Mean VP of Antoine & Grain methods) MP (exp database): -62.6 deg C BP (exp database): 155.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1034 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 857.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.90E-004 atm-m3/mole Group Method: 1.09E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.136E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -1.393 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9682 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3500 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1579 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9161 Biowin6 (MITI Non-Linear Model): 0.9671 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7406 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): 377 Pa (2.83 mm Hg) Log Koa (Koawin est ): 3.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.95E-009 Octanol/air (Koa) model: 1.16E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.87E-007 Mackay model : 6.36E-007 Octanol/air (Koa) model: 9.25E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.3934 E-12 cm3/molecule-sec Half-Life = 1.447 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.360 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.62E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 45.89 Log Koc: 1.662 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.258E+001 L/mol-sec Kb Half-Life at pH 8: 15.304 hours Kb Half-Life at pH 7: 6.376 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.057 (BCF = 11.39) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 0.00109 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.777 hours Half-Life from Model Lake : 115.1 hours (4.794 days) Removal In Wastewater Treatment: Total removal: 32.82 percent Total biodegradation: 0.07 percent Total sludge adsorption: 1.94 percent Total to Air: 30.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12.8 34.7 1000 Water 33.4 208 1000 Soil 53.7 416 1000 Sediment 0.147 1.87e+003 0 Persistence Time: 162 hr
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