2-Ethylcyclopentanol C7H14O structure – Flashcards
Flashcard maker : Sara Edwards
| Molecular Formula | C7H14O |
| Average mass | 114.186 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 162.8±8.0 °C at 760 mmHg |
| Flash Point | 60.7±10.9 °C |
| Molar Refractivity | 34.0±0.3 cm3 |
| Polarizability | 13.5±0.5 10-24cm3 |
| Surface Tension | 31.1±3.0 dyne/cm |
| Molar Volume | 123.3±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 162.8±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.7±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.5±6.0 kJ/mol |
| Flash Point: | 60.7±10.9 °C |
| Index of Refraction: | 1.463 |
| Molar Refractivity: | 34.0±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.80 |
| ACD/LogD (pH 5.5): | 1.89 |
| ACD/BCF (pH 5.5): | 16.05 |
| ACD/KOC (pH 5.5): | 253.83 |
| ACD/LogD (pH 7.4): | 1.89 |
| ACD/BCF (pH 7.4): | 16.05 |
| ACD/KOC (pH 7.4): | 253.83 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 13.5±0.5 10-24cm3 |
| Surface Tension: | 31.1±3.0 dyne/cm |
| Molar Volume: | 123.3±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) = 2.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 174.90 (Adapted Stein & Brown method) Melting Pt (deg C): -24.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.326 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5990 log Kow used: 2.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-006 atm-m3/mole Group Method: 6.29E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.177E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.05 (KowWin est) Log Kaw used: -3.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.626 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8519 Biowin2 (Non-Linear Model) : 0.9245 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1068 (weeks ) Biowin4 (Primary Survey Model) : 3.8124 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6675 Biowin6 (MITI Non-Linear Model): 0.7564 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6341 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): 38.7 Pa (0.29 mm Hg) Log Koa (Koawin est ): 5.626 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.76E-008 Octanol/air (Koa) model: 1.04E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.8E-006 Mackay model : 6.21E-006 Octanol/air (Koa) model: 8.3E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0541 E-12 cm3/molecule-sec Half-Life = 0.819 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.832 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.5E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.04 Log Koc: 1.147 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 = 0.882 (BCF = 7.626) log Kow used: 2.05 (estimated) Volatilization from Water: Henry LC: 6.29E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 100.6 hours (4.19 days) Half-Life from Model Lake : 1187 hours (49.44 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.19 percent Total to Air: 0.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.84 19.7 1000 Water 30.9 360 1000 Soil 67.1 720 1000 Sediment 0.115 3.24e+003 0 Persistence Time: 420 hr
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