3,5-di-t-Butyl-4-hydroxyanisole C15H24O2 structure – Flashcards
Flashcard maker : Christine Brunetti
Contents
| Molecular Formula | C15H24O2 |
| Average mass | 236.350 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 297.5±40.0 °C at 760 mmHg |
| Flash Point | 78.8±12.3 °C |
| Molar Refractivity | 71.6±0.3 cm3 |
| Polarizability | 28.4±0.5 10-24cm3 |
| Surface Tension | 30.2±3.0 dyne/cm |
| Molar Volume | 245.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Predicted 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: | 297.5±40.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.9±3.0 kJ/mol |
| Flash Point: | 78.8±12.3 °C |
| Index of Refraction: | 1.496 |
| Molar Refractivity: | 71.6±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.69 |
| ACD/LogD (pH 5.5): | 4.58 |
| ACD/BCF (pH 5.5): | 1774.53 |
| ACD/KOC (pH 5.5): | 7367.00 |
| ACD/LogD (pH 7.4): | 4.58 |
| ACD/BCF (pH 7.4): | 1774.52 |
| ACD/KOC (pH 7.4): | 7366.98 |
| Polar Surface Area: | 29 Å2 |
| Polarizability: | 28.4±0.5 10-24cm3 |
| Surface Tension: | 30.2±3.0 dyne/cm |
| Molar Volume: | 245.2±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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 311.48 (Adapted Stein & Brown method) Melting Pt (deg C): 95.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.05E-005 (Modified Grain method) Subcooled liquid VP: 0.000337 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): 13.56 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.21E-007 atm-m3/mole Group Method: 2.56E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.617E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -5.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5149 Biowin2 (Non-Linear Model) : 0.3459 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2509 (weeks-months) Biowin4 (Primary Survey Model) : 3.3167 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4230 Biowin6 (MITI Non-Linear Model): 0.2121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3215 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): 0.0449 Pa (0.000337 mm Hg) Log Koa (Koawin est ): 9.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.68E-005 Octanol/air (Koa) model: 0.000986 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00241 Mackay model : 0.00531 Octanol/air (Koa) model: 0.0731 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.8288 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.739 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.012E+004 Log Koc: 4.005 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 = 2.363 (BCF = 230.8) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.56E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 353.2 hours (14.72 days) Half-Life from Model Lake : 3982 hours (165.9 days) Removal In Wastewater Treatment: Total removal: 59.18 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.58 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.134 3.48 1000 Water 14.8 900 1000 Soil 72.3 1.8e+003 1000 Sediment 12.7 8.1e+003 0 Persistence Time: 1.2e+003 hr
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