acetylcyclohexene C8H12O structure – Flashcards
Flashcard maker : Isabella Parker
Contents
| Molecular Formula | C8H12O |
| Average mass | 124.180 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 201.7±19.0 °C at 760 mmHg |
| Flash Point | 65.6±0.0 °C |
| Molar Refractivity | 36.5±0.3 cm3 |
| Polarizability | 14.5±0.5 10-24cm3 |
| Surface Tension | 33.3±3.0 dyne/cm |
| Molar Volume | 129.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 201.7±19.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.8±3.0 kJ/mol |
| Flash Point: | 65.6±0.0 °C |
| Index of Refraction: | 1.477 |
| Molar Refractivity: | 36.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.68 |
| ACD/LogD (pH 5.5): | 2.19 |
| ACD/BCF (pH 5.5): | 27.36 |
| ACD/KOC (pH 5.5): | 371.77 |
| ACD/LogD (pH 7.4): | 2.19 |
| ACD/BCF (pH 7.4): | 27.36 |
| ACD/KOC (pH 7.4): | 371.77 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 14.5±0.5 10-24cm3 |
| Surface Tension: | 33.3±3.0 dyne/cm |
| Molar Volume: | 129.0±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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 180.10 (Adapted Stein & Brown method) Melting Pt (deg C): -13.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.156 (Modified Grain method) MP (exp database): 73 deg C BP (exp database): 201.5 deg C Subcooled liquid VP: 0.443 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1188 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1201.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-005 atm-m3/mole Group Method: 2.81E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.146E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -2.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.930 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6953 Biowin2 (Non-Linear Model) : 0.6883 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9023 (weeks ) Biowin4 (Primary Survey Model) : 3.6463 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5459 Biowin6 (MITI Non-Linear Model): 0.6831 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1890 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): 59.1 Pa (0.443 mm Hg) Log Koa (Koawin est ): 4.930 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.08E-008 Octanol/air (Koa) model: 2.09E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.83E-006 Mackay model : 4.06E-006 Octanol/air (Koa) model: 1.67E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 83.4357 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.538 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 19.963125 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.378 Hrs Fraction sorbed to airborne particulates (phi): 2.95E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.2 Log Koc: 1.665 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.023 (BCF = 10.55) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 2.81E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 24.36 hours (1.015 days) Half-Life from Model Lake : 359.1 hours (14.96 days) Removal In Wastewater Treatment: Total removal: 4.02 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.41 percent Total to Air: 1.51 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.13 0.952 1000 Water 28.8 360 1000 Soil 70.9 720 1000 Sediment 0.136 3.24e+003 0 Persistence Time: 402 hr
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