4-Hydroxycyclohexanone C6H10O2 structure – Flashcards
Flashcard maker : Jazzlyn Howe
Contents
| Molecular Formula | C6H10O2 |
| Average mass | 114.142 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 226.3±33.0 °C at 760 mmHg |
| Flash Point | 91.4±18.0 °C |
| Molar Refractivity | 29.4±0.3 cm3 |
| Polarizability | 11.7±0.5 10-24cm3 |
| Surface Tension | 46.4±3.0 dyne/cm |
| Molar Volume | 99.9±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: | 226.3±33.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.8±6.0 kJ/mol |
| Flash Point: | 91.4±18.0 °C |
| Index of Refraction: | 1.500 |
| Molar Refractivity: | 29.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.53 |
| ACD/LogD (pH 5.5): | -0.22 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 18.19 |
| ACD/LogD (pH 7.4): | -0.22 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 18.19 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 11.7±0.5 10-24cm3 |
| Surface Tension: | 46.4±3.0 dyne/cm |
| Molar Volume: | 99.9±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) = -0.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.00 (Adapted Stein & Brown method) Melting Pt (deg C): 17.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0231 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.668e+005 log Kow used: -0.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-009 atm-m3/mole Group Method: 2.45E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.525E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.41 (KowWin est) Log Kaw used: -7.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.707 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8588 Biowin2 (Non-Linear Model) : 0.8862 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0844 (weeks ) Biowin4 (Primary Survey Model) : 3.7903 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7428 Biowin6 (MITI Non-Linear Model): 0.8681 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1364 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): 2.81 Pa (0.0211 mm Hg) Log Koa (Koawin est ): 6.707 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.07E-006 Octanol/air (Koa) model: 1.25E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.85E-005 Mackay model : 8.53E-005 Octanol/air (Koa) model: 0.0001 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.0966 E-12 cm3/molecule-sec Half-Life = 0.507 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.084 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 6.19E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1 Log Koc: 0.000 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 = 0.500 (BCF = 3.162) log Kow used: -0.41 (estimated) Volatilization from Water: Henry LC: 2.45E-010 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.553E+006 hours (1.064E+005 days) Half-Life from Model Lake : 2.785E+007 hours (1.161E+006 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.00574 12.2 1000 Water 38.8 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
