Allyl acetate C5H8O2 structure – Flashcards
Flashcard maker : Kayden Hussain
Contents
| Molecular Formula | C5H8O2 |
| Average mass | 100.116 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 104.0±0.0 °C at 760 mmHg |
| Flash Point | 6.7±0.0 °C |
| Molar Refractivity | 26.7±0.3 cm3 |
| Polarizability | 10.6±0.5 10-24cm3 |
| Surface Tension | 24.9±3.0 dyne/cm |
| Molar Volume | 109.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 104.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 31.4±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 34.3±3.0 kJ/mol |
| Flash Point: | 6.7±0.0 °C |
| Index of Refraction: | 1.402 |
| Molar Refractivity: | 26.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.99 |
| ACD/LogD (pH 5.5): | 1.15 |
| ACD/BCF (pH 5.5): | 4.38 |
| ACD/KOC (pH 5.5): | 100.22 |
| ACD/LogD (pH 7.4): | 1.15 |
| ACD/BCF (pH 7.4): | 4.38 |
| ACD/KOC (pH 7.4): | 100.22 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 10.6±0.5 10-24cm3 |
| Surface Tension: | 24.9±3.0 dyne/cm |
| Molar Volume: | 109.6±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) = 1.22 Log Kow (Exper. database match) = 0.97 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 100.51 (Adapted Stein & Brown method) Melting Pt (deg C): -70.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 32.2 (Mean VP of Antoine & Grain methods) BP (exp database): 103.5 deg C VP (exp database): 2.72E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.735e+004 log Kow used: 0.97 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.8e+004 mg/L (20 deg C) Exper. Ref: NAGATO,N (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13296 mg/L Wat Sol (Exper. database match) = 28000.00 Exper. Ref: NAGATO,N (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-004 atm-m3/mole Group Method: 1.62E-004 atm-m3/mole Exper Database: 1.28E-04 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.445E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.97 (exp database) Log Kaw used: -2.281 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8741 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1181 (weeks ) Biowin4 (Primary Survey Model) : 3.9323 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8264 Biowin6 (MITI Non-Linear Model): 0.9319 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7338 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): 3.63E+003 Pa (27.2 mm Hg) Log Koa (Koawin est ): 3.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E-010 Octanol/air (Koa) model: 4.38E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.99E-008 Mackay model : 6.62E-008 Octanol/air (Koa) model: 3.5E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.8366 E-12 cm3/molecule-sec Half-Life = 0.384 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.611 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): 4.8E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 11.31 Log Koc: 1.053 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.141 days Kb Half-Life at pH 7: 231.410 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.97 (expkow database) Volatilization from Water: Henry LC: 0.000128 atm-m3/mole (Henry experimental database) Half-Life from Model River: 5.598 hours Half-Life from Model Lake : 145 hours (6.04 days) Removal In Wastewater Treatment: Total removal: 7.84 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.70 percent Total to Air: 6.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.92 8.75 1000 Water 48 360 1000 Soil 49 720 1000 Sediment 0.0956 3.24e+003 0 Persistence Time: 223 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
