1-Methoxyoctane C9H20O structure – Flashcards
Flashcard maker : Roy Johnson
| Molecular Formula | C9H20O |
| Average mass | 144.255 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 173.5±3.0 °C at 760 mmHg |
| Flash Point | 49.3±5.7 °C |
| Molar Refractivity | 45.5±0.3 cm3 |
| Polarizability | 18.0±0.5 10-24cm3 |
| Surface Tension | 24.9±3.0 dyne/cm |
| Molar Volume | 183.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 173.5±3.0 °C at 760 mmHg |
| Vapour Pressure: | 1.7±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.3±3.0 kJ/mol |
| Flash Point: | 49.3±5.7 °C |
| Index of Refraction: | 1.410 |
| Molar Refractivity: | 45.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.64 |
| ACD/LogD (pH 5.5): | 3.85 |
| ACD/BCF (pH 5.5): | 493.38 |
| ACD/KOC (pH 5.5): | 2947.03 |
| ACD/LogD (pH 7.4): | 3.85 |
| ACD/BCF (pH 7.4): | 493.38 |
| ACD/KOC (pH 7.4): | 2947.03 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 18.0±0.5 10-24cm3 |
| Surface Tension: | 24.9±3.0 dyne/cm |
| Molar Volume: | 183.5±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) = 3.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.43 (Adapted Stein & Brown method) Melting Pt (deg C): -38.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 81.64 log Kow used: 3.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 191.11 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-003 atm-m3/mole Group Method: 5.35E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.975E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.50 (KowWin est) Log Kaw used: -0.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.091 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4399 Biowin2 (Non-Linear Model) : 0.3485 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1700 (weeks ) Biowin4 (Primary Survey Model) : 3.8989 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6312 Biowin6 (MITI Non-Linear Model): 0.7857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2839 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): 313 Pa (2.35 mm Hg) Log Koa (Koawin est ): 4.091 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E-009 Octanol/air (Koa) model: 3.03E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.46E-007 Mackay model : 7.66E-007 Octanol/air (Koa) model: 2.42E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.8266 E-12 cm3/molecule-sec Half-Life = 0.568 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.818 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.56E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 93.8 Log Koc: 1.972 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 = 1.999 (BCF = 99.68) log Kow used: 3.50 (estimated) Volatilization from Water: Henry LC: 0.00535 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.357 hours Half-Life from Model Lake : 115.5 hours (4.813 days) Removal In Wastewater Treatment: Total removal: 70.29 percent Total biodegradation: 0.09 percent Total sludge adsorption: 8.89 percent Total to Air: 61.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.7 13.6 1000 Water 22.8 360 1000 Soil 72.5 720 1000 Sediment 1.01 3.24e+003 0 Persistence Time: 276 hr
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