1,3-Dioxolane C3H6O2 structure – Flashcards
Flashcard maker : Deacon Kirby
Contents
| Molecular Formula | C3H6O2 |
| Average mass | 74.078 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 75.6±0.0 °C at 760 mmHg |
| Flash Point | 1.7±0.0 °C |
| Molar Refractivity | 17.0±0.3 cm3 |
| Polarizability | 6.8±0.5 10-24cm3 |
| Surface Tension | 32.7±3.0 dyne/cm |
| Molar Volume | 70.8±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 75.6±0.0 °C at 760 mmHg |
| Vapour Pressure: | 114.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 30.4±3.0 kJ/mol |
| Flash Point: | 1.7±0.0 °C |
| Index of Refraction: | 1.397 |
| Molar Refractivity: | 17.0±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -0.73 |
| ACD/LogD (pH 5.5): | -0.17 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 19.13 |
| ACD/LogD (pH 7.4): | -0.17 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 19.13 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | 6.8±0.5 10-24cm3 |
| Surface Tension: | 32.7±3.0 dyne/cm |
| Molar Volume: | 70.8±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) = -0.31 Log Kow (Exper. database match) = -0.37 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 76.12 (Adapted Stein & Brown method) Melting Pt (deg C): -75.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 104 (Mean VP of Antoine & Grain methods) MP (exp database): -95 deg C BP (exp database): 78 deg C VP (exp database): 7.90E+01 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.769e+005 log Kow used: -0.37 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1e+006 mg/L (25 deg C) Exper. Ref: RIDDICK,JA ET AL. (1986) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.512e+005 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 : 2.23E-005 atm-m3/mole Group Method: 2.13E-005 atm-m3/mole Exper Database: 2.45E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.661E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.37 (exp database) Log Kaw used: -2.999 (exp database) Log Koa (KOAWIN v1.10 estimate): 2.629 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0176 Biowin2 (Non-Linear Model) : 0.0074 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0181 (weeks ) Biowin4 (Primary Survey Model) : 3.7214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5539 Biowin6 (MITI Non-Linear Model): 0.7073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0385 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): 1.05E+004 Pa (79 mm Hg) Log Koa (Koawin est ): 2.629 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.85E-010 Octanol/air (Koa) model: 1.04E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.03E-008 Mackay model : 2.28E-008 Octanol/air (Koa) model: 8.36E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.1578 E-12 cm3/molecule-sec Half-Life = 0.959 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.503 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.65E-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: -0.37 (expkow database) Volatilization from Water: Henry LC: 2.45E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 21.45 hours Half-Life from Model Lake : 306.1 hours (12.76 days) Removal In Wastewater Treatment: Total removal: 3.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.74 percent Total to Air: 1.33 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.55 23 1000 Water 47.9 360 1000 Soil 48.4 720 1000 Sediment 0.088 3.24e+003 0 Persistence Time: 304 hr
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