2-[2-(Hexyloxy)ethoxy]ethanol C10H22O3 structure – Flashcards
Flashcard maker : Sarah Adrian
Contents
| Molecular Formula | C10H22O3 |
| Average mass | 190.280 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 260.0±0.0 °C at 760 mmHg |
| Flash Point | 140.0±0.0 °C |
| Molar Refractivity | 53.4±0.3 cm3 |
| Polarizability | 21.2±0.5 10-24cm3 |
| Surface Tension | 32.3±3.0 dyne/cm |
| Molar Volume | 203.8±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: | 260.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.8±6.0 kJ/mol |
| Flash Point: | 140.0±0.0 °C |
| Index of Refraction: | 1.437 |
| Molar Refractivity: | 53.4±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 10 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.50 |
| ACD/LogD (pH 5.5): | 2.01 |
| ACD/BCF (pH 5.5): | 19.97 |
| ACD/KOC (pH 5.5): | 296.80 |
| ACD/LogD (pH 7.4): | 2.01 |
| ACD/BCF (pH 7.4): | 19.97 |
| ACD/KOC (pH 7.4): | 296.80 |
| Polar Surface Area: | 39 Å2 |
| Polarizability: | 21.2±0.5 10-24cm3 |
| Surface Tension: | 32.3±3.0 dyne/cm |
| Molar Volume: | 203.8±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) = 1.27 Log Kow (Exper. database match) = 1.70 Exper. Ref: Funasaki,N et al. (1984) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 274.22 (Adapted Stein & Brown method) Melting Pt (deg C): 40.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0017 (Mean VP of Antoine & Grain methods) MP (exp database): -40 deg C BP (exp database): 260 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5602 log Kow used: 1.70 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1.7e+004 mg/L (20 deg C) Exper. Ref: FLICK,EW (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33467 mg/L Wat Sol (Exper. database match) = 17000.00 Exper. Ref: FLICK,EW (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-nonionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.68E-009 atm-m3/mole Group Method: 8.88E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.598E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (exp database) Log Kaw used: -6.960 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.660 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2294 Biowin2 (Non-Linear Model) : 0.0268 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2196 (weeks ) Biowin4 (Primary Survey Model) : 3.9522 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7553 Biowin6 (MITI Non-Linear Model): 0.8465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2910 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): 0.227 Pa (0.0017 mm Hg) Log Koa (Koawin est ): 8.660 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.32E-005 Octanol/air (Koa) model: 0.000112 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000478 Mackay model : 0.00106 Octanol/air (Koa) model: 0.0089 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.3551 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.181 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000768 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.609 (BCF = 4.064) log Kow used: 1.70 (expkow database) Volatilization from Water: Henry LC: 8.88E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.095E+006 hours (3.79E+005 days) Half-Life from Model Lake : 9.922E+007 hours (4.134E+006 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.00179 6.36 1000 Water 26.5 360 1000 Soil 73.4 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 674 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
