3-Butenyl Acetate C6H10O2 structure – Flashcards
Flashcard maker : Ruth Jones
| Molecular Formula | C6H10O2 |
| Average mass | 114.142 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 124.7±19.0 °C at 760 mmHg |
| Flash Point | 34.6±17.2 °C |
| Molar Refractivity | 31.3±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 25.9±3.0 dyne/cm |
| Molar Volume | 126.2±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: | 124.7±19.0 °C at 760 mmHg |
| Vapour Pressure: | 12.6±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.3±3.0 kJ/mol |
| Flash Point: | 34.6±17.2 °C |
| Index of Refraction: | 1.411 |
| Molar Refractivity: | 31.3±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.36 |
| ACD/LogD (pH 5.5): | 1.57 |
| ACD/BCF (pH 5.5): | 9.11 |
| ACD/KOC (pH 5.5): | 169.29 |
| ACD/LogD (pH 7.4): | 1.57 |
| ACD/BCF (pH 7.4): | 9.11 |
| ACD/KOC (pH 7.4): | 169.29 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 25.9±3.0 dyne/cm |
| Molar Volume: | 126.2±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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 124.07 (Adapted Stein & Brown method) Melting Pt (deg C): -58.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 13.1 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3649 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4401.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-004 atm-m3/mole Group Method: 9.96E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.392E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -1.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.613 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8674 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0871 (weeks ) Biowin4 (Primary Survey Model) : 3.9120 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8341 Biowin6 (MITI Non-Linear Model): 0.9334 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7598 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): 1.61E+003 Pa (12.1 mm Hg) Log Koa (Koawin est ): 3.613 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E-009 Octanol/air (Koa) model: 1.01E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.72E-008 Mackay model : 1.49E-007 Octanol/air (Koa) model: 8.06E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.3291 E-12 cm3/molecule-sec Half-Life = 0.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.376 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 1.08E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.86 Log Koc: 1.319 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.412E-002 L/mol-sec Kb Half-Life at pH 8: 85.228 days Kb Half-Life at pH 7: 2.333 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.617 (BCF = 4.137) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 9.96E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.371 hours Half-Life from Model Lake : 170 hours (7.083 days) Removal In Wastewater Treatment: Total removal: 6.83 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 percent Total to Air: 4.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.46 6.33 1000 Water 36.6 360 1000 Soil 61.9 720 1000 Sediment 0.0991 3.24e+003 0 Persistence Time: 293 hr
Click to predict properties on the Chemicalize site
