1,3-Dimethoxypropane C5H12O2 structure – Flashcards
Flashcard maker : Anna Collins
| Molecular Formula | C5H12O2 |
| Average mass | 104.148 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 102.2±8.0 °C at 760 mmHg |
| Flash Point | 7.8±11.8 °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
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 102.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 39.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 32.7±3.0 kJ/mol |
| Flash Point: | 7.8±11.8 °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: | 0.14 |
| ACD/LogD (pH 5.5): | 0.09 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 26.65 |
| ACD/LogD (pH 7.4): | 0.09 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 26.65 |
| 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) = 0.28 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): 46.8 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.504e+004 log Kow used: 0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6515e+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 : 1.78E-005 atm-m3/mole Group Method: 1.51E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.861E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.28 (KowWin est) Log Kaw used: -3.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.418 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): 5.95E+003 Pa (44.6 mm Hg) Log Koa (Koawin est ): 3.418 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.04E-010 Octanol/air (Koa) model: 6.43E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.82E-008 Mackay model : 4.04E-008 Octanol/air (Koa) model: 5.14E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.6362 E-12 cm3/molecule-sec Half-Life = 0.606 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.278 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.93E-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: 0.28 (estimated) Volatilization from Water: Henry LC: 1.51E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 396.7 hours (16.53 days) Half-Life from Model Lake : 4414 hours (183.9 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.76 14.6 1000 Water 46.7 360 1000 Soil 51.5 720 1000 Sediment 0.087 3.24e+003 0 Persistence Time: 348 hr
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