Ethoxyacetic acid C4H8O3 structure – Flashcards
Flashcard maker : Lewis Edwards
Contents
| Molecular Formula | C4H8O3 |
| Average mass | 104.104 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 206.5±0.0 °C at 760 mmHg |
| Flash Point | 97.8±0.0 °C |
| Molar Refractivity | 23.9±0.3 cm3 |
| Polarizability | 9.5±0.5 10-24cm3 |
| Surface Tension | 35.2±3.0 dyne/cm |
| Molar Volume | 95.6±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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 206.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.8±6.0 kJ/mol |
| Flash Point: | 97.8±0.0 °C |
| Index of Refraction: | 1.414 |
| Molar Refractivity: | 23.9±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.43 |
| ACD/LogD (pH 5.5): | -2.22 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 1.00 |
| ACD/LogD (pH 7.4): | -3.77 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 1.00 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 9.5±0.5 10-24cm3 |
| Surface Tension: | 35.2±3.0 dyne/cm |
| Molar Volume: | 95.6±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) = -0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 188.54 (Adapted Stein & Brown method) Melting Pt (deg C): 20.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.26 (Mean VP of Antoine & Grain methods) BP (exp database): 206.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 4.081e+005 log Kow used: -0.19 (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-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.03E-008 atm-m3/mole Group Method: 1.17E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.727E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.19 (KowWin est) Log Kaw used: -5.608 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.418 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4233 Biowin2 (Non-Linear Model) : 0.2217 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3250 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0734 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6843 Biowin6 (MITI Non-Linear Model): 0.8063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7380 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): 31.9 Pa (0.239 mm Hg) Log Koa (Koawin est ): 5.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.41E-008 Octanol/air (Koa) model: 6.43E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.4E-006 Mackay model : 7.53E-006 Octanol/air (Koa) model: 5.14E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9664 E-12 cm3/molecule-sec Half-Life = 0.975 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.47E-006 (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: -0.19 (estimated) Volatilization from Water: Henry LC: 6.03E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9908 hours (412.8 days) Half-Life from Model Lake : 1.082E+005 hours (4507 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 1.35 23.4 1000 Water 37.3 208 1000 Soil 61.2 416 1000 Sediment 0.065 1.87e+003 0 Persistence Time: 315 hr
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