Acetyleugenol C12H14O3 structure – Flashcards
Flashcard maker : Brad Bledsoe
Contents
| Molecular Formula | C12H14O3 |
| Average mass | 206.238 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 268.0±28.0 °C at 760 mmHg |
| Flash Point | 106.8±18.6 °C |
| Molar Refractivity | 58.2±0.3 cm3 |
| Polarizability | 23.1±0.5 10-24cm3 |
| Surface Tension | 33.7±3.0 dyne/cm |
| Molar Volume | 195.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental 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: | 268.0±28.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.6±3.0 kJ/mol |
| Flash Point: | 106.8±18.6 °C |
| Index of Refraction: | 1.507 |
| Molar Refractivity: | 58.2±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.40 |
| ACD/LogD (pH 5.5): | 2.59 |
| ACD/BCF (pH 5.5): | 54.84 |
| ACD/KOC (pH 5.5): | 611.62 |
| ACD/LogD (pH 7.4): | 2.59 |
| ACD/BCF (pH 7.4): | 54.84 |
| ACD/KOC (pH 7.4): | 611.62 |
| Polar Surface Area: | 36 Å2 |
| Polarizability: | 23.1±0.5 10-24cm3 |
| Surface Tension: | 33.7±3.0 dyne/cm |
| Molar Volume: | 195.5±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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 284.53 (Adapted Stein & Brown method) Melting Pt (deg C): 59.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00475 (Modified Grain method) MP (exp database): 30.5 deg C BP (exp database): 281 deg C VP (exp database): 3.19E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00362 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 98.28 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.56E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.312E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -3.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0101 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7506 (weeks ) Biowin4 (Primary Survey Model) : 3.7877 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6259 Biowin6 (MITI Non-Linear Model): 0.6684 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3982 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): 0.483 Pa (0.00362 mm Hg) Log Koa (Koawin est ): 6.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.22E-006 Octanol/air (Koa) model: 1.24E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000224 Mackay model : 0.000497 Octanol/air (Koa) model: 9.91E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.3540 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.906 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): 0.000361 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 304.1 Log Koc: 2.483 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E+000 L/mol-sec Kb Half-Life at pH 8: 4.106 days Kb Half-Life at pH 7: 41.057 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.659 (BCF = 45.62) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 5.56E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 152.7 hours (6.362 days) Half-Life from Model Lake : 1786 hours (74.42 days) Removal In Wastewater Treatment: Total removal: 6.52 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.09 percent Total to Air: 0.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.337 3.27 1000 Water 25.1 360 1000 Soil 74.1 720 1000 Sediment 0.47 3.24e+003 0 Persistence Time: 455 hr
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