diethoxymethane C5H12O2 structure – Flashcards
Flashcard maker : Patricia Harrah
Contents
| Molecular Formula | C5H12O2 |
| Average mass | 104.148 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 89.0±0.0 °C at 760 mmHg |
| Flash Point | -5.6±0.0 °C |
| Molar Refractivity | 28.7±0.3 cm3 |
| Polarizability | 11.4±0.5 10-24cm3 |
| Surface Tension | 22.8±3.0 dyne/cm |
| Molar Volume | 123.8±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 89.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 67.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.5±3.0 kJ/mol |
| Flash Point: | -5.6±0.0 °C |
| Index of Refraction: | 1.380 |
| Molar Refractivity: | 28.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 0.80 |
| ACD/LogD (pH 5.5): | 0.80 |
| ACD/BCF (pH 5.5): | 2.38 |
| ACD/KOC (pH 5.5): | 64.82 |
| ACD/LogD (pH 7.4): | 0.80 |
| ACD/BCF (pH 7.4): | 2.38 |
| ACD/KOC (pH 7.4): | 64.82 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | 11.4±0.5 10-24cm3 |
| Surface Tension: | 22.8±3.0 dyne/cm |
| Molar Volume: | 123.8±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) = 0.79 Log Kow (Exper. database match) = 0.84 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 98.03 (Adapted Stein & Brown method) Melting Pt (deg C): -69.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 70.2 (Mean VP of Antoine & Grain methods) MP (exp database): -66.5 deg C BP (exp database): 88 deg C VP (exp database): 3.41E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.178e+004 log Kow used: 0.84 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 7e+004 mg/L (18 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 65599 mg/L Wat Sol (Exper. database match) = 70000.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.91E-005 atm-m3/mole Group Method: 3.70E-004 atm-m3/mole Exper Database: 6.68E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.417E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.84 (exp database) Log Kaw used: -2.564 (exp database) Log Koa (KOAWIN v1.10 estimate): 3.404 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0032 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9517 (weeks ) Biowin4 (Primary Survey Model) : 3.6780 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5543 Biowin6 (MITI Non-Linear Model): 0.6529 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2404 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): 4.55E+003 Pa (34.1 mm Hg) Log Koa (Koawin est ): 3.404 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.6E-010 Octanol/air (Koa) model: 6.22E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.38E-008 Mackay model : 5.28E-008 Octanol/air (Koa) model: 4.98E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.7652 E-12 cm3/molecule-sec Half-Life = 0.678 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.141 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.83E-008 (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: 0.84 (expkow database) Volatilization from Water: Henry LC: 6.68E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 9.986 hours Half-Life from Model Lake : 194.5 hours (8.105 days) Removal In Wastewater Treatment: Total removal: 5.23 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.73 percent Total to Air: 3.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.48 15.3 1000 Water 46.4 360 1000 Soil 50 720 1000 Sediment 0.0905 3.24e+003 0 Persistence Time: 266 hr
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