Dibutoxymethane C9H20O2 structure – Flashcards
Flashcard maker : Sienna Rogers
| Molecular Formula | C9H20O2 |
| Average mass | 160.254 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 179.2±0.0 °C at 760 mmHg |
| Flash Point | 43.3±11.8 °C |
| Molar Refractivity | 47.2±0.3 cm3 |
| Polarizability | 18.7±0.5 10-24cm3 |
| Surface Tension | 26.2±3.0 dyne/cm |
| Molar Volume | 189.8±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 179.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 1.3±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.8±3.0 kJ/mol |
| Flash Point: | 43.3±11.8 °C |
| Index of Refraction: | 1.412 |
| Molar Refractivity: | 47.2±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.92 |
| ACD/LogD (pH 5.5): | 2.26 |
| ACD/BCF (pH 5.5): | 30.66 |
| ACD/KOC (pH 5.5): | 403.36 |
| ACD/LogD (pH 7.4): | 2.26 |
| ACD/BCF (pH 7.4): | 30.66 |
| ACD/KOC (pH 7.4): | 403.36 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | 18.7±0.5 10-24cm3 |
| Surface Tension: | 26.2±3.0 dyne/cm |
| Molar Volume: | 189.8±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) = 2.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 187.20 (Adapted Stein & Brown method) Melting Pt (deg C): -20.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.37 (Mean VP of Antoine & Grain methods) MP (exp database): -58.1 deg C BP (exp database): 179.2 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 304.9 log Kow used: 2.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 717.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.77E-004 atm-m3/mole Group Method: 1.47E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.475E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (KowWin est) Log Kaw used: -1.946 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.696 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1934 Biowin2 (Non-Linear Model) : 0.0803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4244 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1352 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5850 Biowin6 (MITI Non-Linear Model): 0.6749 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2911 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): 167 Pa (1.25 mm Hg) Log Koa (Koawin est ): 4.696 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E-008 Octanol/air (Koa) model: 1.22E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.5E-007 Mackay model : 1.44E-006 Octanol/air (Koa) model: 9.75E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 28.1080 E-12 cm3/molecule-sec Half-Life = 0.381 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.566 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 1.419 (BCF = 26.23) log Kow used: 2.75 (estimated) Volatilization from Water: Henry LC: 0.000277 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.968 hours Half-Life from Model Lake : 149.4 hours (6.226 days) Removal In Wastewater Treatment: Total removal: 14.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.66 percent Total to Air: 11.20 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.84 7.57 1000 Water 25.2 208 1000 Soil 72.8 416 1000 Sediment 0.214 1.87e+003 0 Persistence Time: 240 hr
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