butyrin C15H26O6 structure – Flashcards
Flashcard maker : Jamie Hutchinson
Contents
| Molecular Formula | C15H26O6 |
| Average mass | 302.363 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 307.5±0.0 °C at 760 mmHg |
| Flash Point | 173.9±0.0 °C |
| Molar Refractivity | 76.8±0.3 cm3 |
| Polarizability | 30.5±0.5 10-24cm3 |
| Surface Tension | 35.5±3.0 dyne/cm |
| Molar Volume | 287.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 307.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.8±3.0 kJ/mol |
| Flash Point: | 173.9±0.0 °C |
| Index of Refraction: | 1.448 |
| Molar Refractivity: | 76.8±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 14 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.95 |
| ACD/LogD (pH 5.5): | 2.98 |
| ACD/BCF (pH 5.5): | 107.88 |
| ACD/KOC (pH 5.5): | 992.65 |
| ACD/LogD (pH 7.4): | 2.98 |
| ACD/BCF (pH 7.4): | 107.88 |
| ACD/KOC (pH 7.4): | 992.65 |
| Polar Surface Area: | 79 Å2 |
| Polarizability: | 30.5±0.5 10-24cm3 |
| Surface Tension: | 35.5±3.0 dyne/cm |
| Molar Volume: | 287.0±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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 330.46 (Adapted Stein & Brown method) Melting Pt (deg C): 23.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00131 (Modified Grain method) MP (exp database): -75 deg C BP (exp database): 307.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 17.74 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 133 mg/L (37 deg C) Exper. Ref: FUNASAKI,N ET AL. (1976) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.614 mg/L Wat Sol (Exper. database match) = 133.00 Exper. Ref: FUNASAKI,N ET AL. (1976) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.59E-009 atm-m3/mole Group Method: 4.06E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.938E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -6.407 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1261 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9516 (weeks ) Biowin4 (Primary Survey Model) : 4.0984 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1897 Biowin6 (MITI Non-Linear Model): 0.9893 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1550 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): 0.175 Pa (0.00131 mm Hg) Log Koa (Koawin est ): 9.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E-005 Octanol/air (Koa) model: 0.00128 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00062 Mackay model : 0.00137 Octanol/air (Koa) model: 0.0928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.3890 E-12 cm3/molecule-sec Half-Life = 0.799 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.586 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2175 Log Koc: 3.337 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.201E-001 L/mol-sec Kb Half-Life at pH 8: 25.063 days Kb Half-Life at pH 7: 250.627 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.848 (BCF = 70.53) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 4.06E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.508E+006 hours (1.045E+005 days) Half-Life from Model Lake : 2.736E+007 hours (1.14E+006 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00706 19.2 1000 Water 16.4 360 1000 Soil 83.1 720 1000 Sediment 0.497 3.24e+003 0 Persistence Time: 779 hr
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