1-Ethoxybutane C6H14O structure – Flashcards
Flashcard maker : Lucas Davies
Contents
| Molecular Formula | C6H14O |
| Average mass | 102.175 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 92.2±3.0 °C at 760 mmHg |
| Flash Point | -5.6±0.0 °C |
| Molar Refractivity | 31.6±0.3 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 22.1±3.0 dyne/cm |
| Molar Volume | 133.9±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 92.2±3.0 °C at 760 mmHg |
| Vapour Pressure: | 59.1±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.6±0.0 kJ/mol |
| Flash Point: | -5.6±0.0 °C |
| Index of Refraction: | 1.388 |
| Molar Refractivity: | 31.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.04 |
| ACD/LogD (pH 5.5): | 1.99 |
| ACD/BCF (pH 5.5): | 19.30 |
| ACD/KOC (pH 5.5): | 289.64 |
| ACD/LogD (pH 7.4): | 1.99 |
| ACD/BCF (pH 7.4): | 19.30 |
| ACD/KOC (pH 7.4): | 289.64 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 22.1±3.0 dyne/cm |
| Molar Volume: | 133.9±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) = 2.03 Log Kow (Exper. database match) = 2.03 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 97.09 (Adapted Stein & Brown method) Melting Pt (deg C): -75.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 59 (Mean VP of Antoine & Grain methods) MP (exp database): -124 deg C BP (exp database): 92.3 deg C VP (exp database): 5.16E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2128 log Kow used: 2.03 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5527.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-003 atm-m3/mole Group Method: 1.81E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.728E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (exp database) Log Kaw used: -0.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.990 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4600 Biowin2 (Non-Linear Model) : 0.4930 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2630 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9596 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6081 Biowin6 (MITI Non-Linear Model): 0.7730 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2059 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): 6.88E+003 Pa (51.6 mm Hg) Log Koa (Koawin est ): 2.990 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.36E-010 Octanol/air (Koa) model: 2.4E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.58E-008 Mackay model : 3.49E-008 Octanol/air (Koa) model: 1.92E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.5182 E-12 cm3/molecule-sec Half-Life = 0.578 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.931 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.53E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.95 Log Koc: 1.175 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 = 0.863 (BCF = 7.296) log Kow used: 2.03 (expkow database) Volatilization from Water: Henry LC: 0.00181 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.358 hours Half-Life from Model Lake : 99.58 hours (4.149 days) Removal In Wastewater Treatment: Total removal: 43.38 percent Total biodegradation: 0.06 percent Total sludge adsorption: 1.47 percent Total to Air: 41.85 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 9.49 12.1 1000 Water 48.2 208 1000 Soil 42.2 416 1000 Sediment 0.159 1.87e+003 0 Persistence Time: 109 hr
Click to predict properties on the Chemicalize site
