2,5-Dimethoxytetrahydrofuran C6H12O3 structure – Flashcards
Flashcard maker : Candace Young
Contents
| Molecular Formula | C6H12O3 |
| Average mass | 132.158 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 145.7±0.0 °C at 760 mmHg |
| Flash Point | 35.0±0.0 °C |
| Molar Refractivity | 33.0±0.4 cm3 |
| Polarizability | 13.1±0.5 10-24cm3 |
| Surface Tension | 28.0±5.0 dyne/cm |
| Molar Volume | 129.4±5.0 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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 145.7±0.0 °C at 760 mmHg |
| Vapour Pressure: | 6.1±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 36.7±3.0 kJ/mol |
| Flash Point: | 35.0±0.0 °C |
| Index of Refraction: | 1.423 |
| Molar Refractivity: | 33.0±0.4 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.83 |
| ACD/LogD (pH 5.5): | 0.08 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 26.46 |
| ACD/LogD (pH 7.4): | 0.08 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 26.46 |
| Polar Surface Area: | 28 Å2 |
| Polarizability: | 13.1±0.5 10-24cm3 |
| Surface Tension: | 28.0±5.0 dyne/cm |
| Molar Volume: | 129.4±5.0 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) = 0.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.81 (Adapted Stein & Brown method) Melting Pt (deg C): -31.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21 (Mean VP of Antoine & Grain methods) BP (exp database): 145.7 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.343e+004 log Kow used: 0.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1964e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.79E-008 atm-m3/mole Group Method: 6.89E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.021E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.27 (KowWin est) Log Kaw used: -5.626 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.896 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3575 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8811 (weeks ) Biowin4 (Primary Survey Model) : 3.6278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3885 Biowin6 (MITI Non-Linear Model): 0.2045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2559 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 761 Pa (5.71 mm Hg) Log Koa (Koawin est ): 5.896 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.94E-009 Octanol/air (Koa) model: 1.93E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.42E-007 Mackay model : 3.15E-007 Octanol/air (Koa) model: 1.55E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6468 E-12 cm3/molecule-sec Half-Life = 0.730 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.763 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.29E-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: 0.27 (estimated) Volatilization from Water: Henry LC: 5.79E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+004 hours (484.4 days) Half-Life from Model Lake : 1.269E+005 hours (5289 days) Removal In Wastewater Treatment: Total removal: 1.86 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 0.822 17.5 1000 Water 41.6 360 1000 Soil 57.5 720 1000 Sediment 0.0774 3.24e+003 0 Persistence Time: 459 hr
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