1-Ethylcyclohexanol C8H16O structure – Flashcards
Flashcard maker : Alexander Barker
| Molecular Formula | C8H16O |
| Average mass | 128.212 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 166.0±0.0 °C at 760 mmHg |
| Flash Point | 68.2±10.9 °C |
| Molar Refractivity | 38.5±0.3 cm3 |
| Polarizability | 15.3±0.5 10-24cm3 |
| Surface Tension | 33.5±3.0 dyne/cm |
| Molar Volume | 139.4±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: | 166.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.6±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.9±6.0 kJ/mol |
| Flash Point: | 68.2±10.9 °C |
| Index of Refraction: | 1.464 |
| Molar Refractivity: | 38.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.41 |
| ACD/LogD (pH 5.5): | 2.15 |
| ACD/BCF (pH 5.5): | 25.58 |
| ACD/KOC (pH 5.5): | 354.33 |
| ACD/LogD (pH 7.4): | 2.15 |
| ACD/BCF (pH 7.4): | 25.58 |
| ACD/KOC (pH 7.4): | 354.33 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 15.3±0.5 10-24cm3 |
| Surface Tension: | 33.5±3.0 dyne/cm |
| Molar Volume: | 139.4±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) = 2.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 182.97 (Adapted Stein & Brown method) Melting Pt (deg C): -3.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.399 (Modified Grain method) MP (exp database): 34.5 deg C BP (exp database): 166 deg C Subcooled liquid VP: 0.486 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): 1886 log Kow used: 2.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7388.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.63E-006 atm-m3/mole Group Method: 4.77E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.569E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.58 (KowWin est) Log Kaw used: -3.452 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.032 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5026 Biowin2 (Non-Linear Model) : 0.3693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7037 (weeks-months) Biowin4 (Primary Survey Model) : 3.5093 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5468 Biowin6 (MITI Non-Linear Model): 0.7016 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1518 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 64.8 Pa (0.486 mm Hg) Log Koa (Koawin est ): 6.032 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.63E-008 Octanol/air (Koa) model: 2.64E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.67E-006 Mackay model : 3.7E-006 Octanol/air (Koa) model: 2.11E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.8267 E-12 cm3/molecule-sec Half-Life = 0.636 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.628 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.69E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.63 Log Koc: 1.373 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 = 1.288 (BCF = 19.41) log Kow used: 2.58 (estimated) Volatilization from Water: Henry LC: 4.77E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 140.1 hours (5.839 days) Half-Life from Model Lake : 1624 hours (67.66 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.23 percent Total to Air: 0.26 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.667 15.3 1000 Water 22.2 900 1000 Soil 76.9 1.8e+003 1000 Sediment 0.211 8.1e+003 0 Persistence Time: 944 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
