Metilox C18H28O3 structure – Flashcards
Flashcard maker : Patricia Smith
| Molecular Formula | C18H28O3 |
| Average mass | 292.413 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 341.8±37.0 °C at 760 mmHg |
| Flash Point | 124.2±19.3 °C |
| Molar Refractivity | 85.5±0.3 cm3 |
| Polarizability | 33.9±0.5 10-24cm3 |
| Surface Tension | 33.5±3.0 dyne/cm |
| Molar Volume | 290.6±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: | 341.8±37.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.9±3.0 kJ/mol |
| Flash Point: | 124.2±19.3 °C |
| Index of Refraction: | 1.500 |
| Molar Refractivity: | 85.5±0.3 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.90 |
| ACD/LogD (pH 5.5): | 5.05 |
| ACD/BCF (pH 5.5): | 4036.69 |
| ACD/KOC (pH 5.5): | 13267.42 |
| ACD/LogD (pH 7.4): | 5.05 |
| ACD/BCF (pH 7.4): | 4036.62 |
| ACD/KOC (pH 7.4): | 13267.20 |
| Polar Surface Area: | 47 Å2 |
| Polarizability: | 33.9±0.5 10-24cm3 |
| Surface Tension: | 33.5±3.0 dyne/cm |
| Molar Volume: | 290.6±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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.55 (Adapted Stein & Brown method) Melting Pt (deg C): 131.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-006 (Modified Grain method) Subcooled liquid VP: 1.57E-005 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.462 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-008 atm-m3/mole Group Method: 2.03E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.110E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -6.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.335 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5851 Biowin2 (Non-Linear Model) : 0.7261 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2505 (weeks-months) Biowin4 (Primary Survey Model) : 3.3191 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3984 Biowin6 (MITI Non-Linear Model): 0.1821 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4235 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): 0.00209 Pa (1.57E-005 mm Hg) Log Koa (Koawin est ): 11.335 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00143 Octanol/air (Koa) model: 0.0531 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0492 Mackay model : 0.103 Octanol/air (Koa) model: 0.809 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.0560 E-12 cm3/molecule-sec Half-Life = 0.561 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.736 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.221E+004 Log Koc: 4.346 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.515E-002 L/mol-sec Kb Half-Life at pH 8: 94.207 days Kb Half-Life at pH 7: 2.579 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.747 (BCF = 558.2) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 2.03E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.932E+005 hours (2.055E+004 days) Half-Life from Model Lake : 5.381E+006 hours (2.242E+005 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 0.0123 13.5 1000 Water 7.95 900 1000 Soil 71.3 1.8e+003 1000 Sediment 20.7 8.1e+003 0 Persistence Time: 2.25e+003 hr
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