7,9-di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione C17H24O3 structure – Flashcards
Flashcard maker : Tommy Mason
| Molecular Formula | C17H24O3 |
| Average mass | 276.371 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 426.3±45.0 °C at 760 mmHg |
| Flash Point | 187.5±28.8 °C |
| Molar Refractivity | 78.0±0.4 cm3 |
| Polarizability | 30.9±0.5 10-24cm3 |
| Surface Tension | 37.2±5.0 dyne/cm |
| Molar Volume | 258.9±5.0 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: | 1.1±0.1 g/cm3 |
| Boiling Point: | 426.3±45.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 68.1±3.0 kJ/mol |
| Flash Point: | 187.5±28.8 °C |
| Index of Refraction: | 1.515 |
| Molar Refractivity: | 78.0±0.4 cm3 |
| #H bond acceptors: | 3 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.08 |
| ACD/LogD (pH 5.5): | 3.48 |
| ACD/BCF (pH 5.5): | 260.29 |
| ACD/KOC (pH 5.5): | 1864.61 |
| ACD/LogD (pH 7.4): | 3.48 |
| ACD/BCF (pH 7.4): | 260.29 |
| ACD/KOC (pH 7.4): | 1864.61 |
| Polar Surface Area: | 43 Å2 |
| Polarizability: | 30.9±0.5 10-24cm3 |
| Surface Tension: | 37.2±5.0 dyne/cm |
| Molar Volume: | 258.9±5.0 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) = 3.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 384.56 (Adapted Stein & Brown method) Melting Pt (deg C): 134.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.54E-006 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 15.5 log Kow used: 3.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9542 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.11E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.613E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.55 (KowWin est) Log Kaw used: -5.064 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2452 Biowin2 (Non-Linear Model) : 0.0788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0698 (months ) Biowin4 (Primary Survey Model) : 3.1954 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6085 Biowin6 (MITI Non-Linear Model): 0.4183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2512 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): 0.00263 Pa (1.97E-005 mm Hg) Log Koa (Koawin est ): 8.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00114 Octanol/air (Koa) model: 0.000101 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0396 Mackay model : 0.0837 Octanol/air (Koa) model: 0.00801 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.9660 E-12 cm3/molecule-sec Half-Life = 0.170 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.038 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.0617 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 666.1 Log Koc: 2.824 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 = 2.037 (BCF = 108.8) log Kow used: 3.55 (estimated) Volatilization from Water: Henry LC: 2.11E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4615 hours (192.3 days) Half-Life from Model Lake : 5.048E+004 hours (2103 days) Removal In Wastewater Treatment: Total removal: 14.23 percent Total biodegradation: 0.19 percent Total sludge adsorption: 14.03 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0989 3.88 1000 Water 13.9 1.44e+003 1000 Soil 84.7 2.88e+003 1000 Sediment 1.35 1.3e+004 0 Persistence Time: 1.68e+003 hr
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