7-acetyl-6-ethyl-1,1,4,4-tetramethyltetralin C18H26O structure – Flashcards
Flashcard maker : Mary Moore
| Molecular Formula | C18H26O |
| Average mass | 258.398 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 361.9±41.0 °C at 760 mmHg |
| Flash Point | 152.6±22.6 °C |
| Molar Refractivity | 81.3±0.3 cm3 |
| Polarizability | 32.2±0.5 10-24cm3 |
| Surface Tension | 32.3±3.0 dyne/cm |
| Molar Volume | 277.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 361.9±41.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.8±3.0 kJ/mol |
| Flash Point: | 152.6±22.6 °C |
| Index of Refraction: | 1.498 |
| Molar Refractivity: | 81.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.41 |
| ACD/LogD (pH 5.5): | 5.75 |
| ACD/BCF (pH 5.5): | 13786.66 |
| ACD/KOC (pH 5.5): | 31960.45 |
| ACD/LogD (pH 7.4): | 5.75 |
| ACD/BCF (pH 7.4): | 13786.66 |
| ACD/KOC (pH 7.4): | 31960.45 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 32.2±0.5 10-24cm3 |
| Surface Tension: | 32.3±3.0 dyne/cm |
| Molar Volume: | 277.4±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) = 5.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.65 (Adapted Stein & Brown method) Melting Pt (deg C): 106.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000124 (Modified Grain method) Subcooled liquid VP: 0.000789 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): 0.2066 log Kow used: 5.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.57E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.041E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.87 (KowWin est) Log Kaw used: -1.979 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.849 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2635 Biowin2 (Non-Linear Model) : 0.0104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1814 (months ) Biowin4 (Primary Survey Model) : 3.1458 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3001 Biowin6 (MITI Non-Linear Model): 0.0974 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0628 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): 0.105 Pa (0.000789 mm Hg) Log Koa (Koawin est ): 7.849 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.85E-005 Octanol/air (Koa) model: 1.73E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00103 Mackay model : 0.00228 Octanol/air (Koa) model: 0.00139 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 253.2385 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.507 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.390500 E-17 cm3/molecule-sec Half-Life = 0.080 Days (at 7E11 mol/cm3) Half-Life = 1.911 Hrs Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5998 Log Koc: 3.778 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 = 3.819 (BCF = 6590) log Kow used: 5.87 (estimated) Volatilization from Water: Henry LC: 0.000257 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.303 hours Half-Life from Model Lake : 192.6 hours (8.026 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.49 percent Total to Air: 0.32 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.013 0.662 1000 Water 3.13 1.44e+003 1000 Soil 45.9 2.88e+003 1000 Sediment 51 1.3e+004 0 Persistence Time: 3.02e+003 hr
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