diglyme C6H14O3 structure – Flashcards
Flashcard maker : Jennifer Hawkins
Contents
| Molecular Formula | C6H14O3 |
| Average mass | 134.174 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 159.8±0.0 °C at 760 mmHg |
| Flash Point | 70.0±0.0 °C |
| Molar Refractivity | 35.1±0.3 cm3 |
| Polarizability | 13.9±0.5 10-24cm3 |
| Surface Tension | 25.6±3.0 dyne/cm |
| Molar Volume | 146.7±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: | 159.8±0.0 °C at 760 mmHg |
| Vapour Pressure: | 3.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.0±3.0 kJ/mol |
| Flash Point: | 70.0±0.0 °C |
| Index of Refraction: | 1.394 |
| Molar Refractivity: | 35.1±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.80 |
| ACD/LogD (pH 5.5): | -0.18 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 18.93 |
| ACD/LogD (pH 7.4): | -0.18 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 18.93 |
| Polar Surface Area: | 28 Å2 |
| Polarizability: | 13.9±0.5 10-24cm3 |
| Surface Tension: | 25.6±3.0 dyne/cm |
| Molar Volume: | 146.7±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) = -0.48 Log Kow (Exper. database match) = -0.36 Exper. Ref: Funasaki,N et al. (1984) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 145.29 (Adapted Stein & Brown method) Melting Pt (deg C): -38.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01 (Mean VP of Antoine & Grain methods) MP (exp database): -68 deg C BP (exp database): 162 deg C VP (exp database): 2.96E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.796e+005 log Kow used: -0.36 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L Wat Sol (Exper. database match) = 1000000.00 Exper. Ref: RIDDICK,JA ET AL. (1986) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-007 atm-m3/mole Group Method: 2.28E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.959E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.36 (exp database) Log Kaw used: -5.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.710 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3584 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8766 (weeks ) Biowin4 (Primary Survey Model) : 3.6249 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5159 Biowin6 (MITI Non-Linear Model): 0.5219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0091 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): 395 Pa (2.96 mm Hg) Log Koa (Koawin est ): 4.710 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.6E-009 Octanol/air (Koa) model: 1.26E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.75E-007 Mackay model : 6.08E-007 Octanol/air (Koa) model: 1.01E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.6904 E-12 cm3/molecule-sec Half-Life = 0.360 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.323 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.41E-007 (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: -0.36 (expkow database) Volatilization from Water: Henry LC: 2.28E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.975E+005 hours (1.239E+004 days) Half-Life from Model Lake : 3.245E+006 hours (1.352E+005 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 0.0521 14.7 1000 Water 39 360 1000 Soil 60.8 720 1000 Sediment 0.0717 3.24e+003 0 Persistence Time: 569 hr
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