2,6-di-tert-butyl-4-ethylphenol C16H26O structure – Flashcards
Flashcard maker : Mya Day
Contents
| Molecular Formula | C16H26O |
| Average mass | 234.377 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 272.0±0.0 °C at 760 mmHg |
| Flash Point | 124.1±8.4 °C |
| Molar Refractivity | 74.5±0.3 cm3 |
| Polarizability | 29.5±0.5 10-24cm3 |
| Surface Tension | 30.1±3.0 dyne/cm |
| Molar Volume | 254.1±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 272.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.1±3.0 kJ/mol |
| Flash Point: | 124.1±8.4 °C |
| Index of Refraction: | 1.498 |
| Molar Refractivity: | 74.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.85 |
| ACD/LogD (pH 5.5): | 5.43 |
| ACD/BCF (pH 5.5): | 7876.47 |
| ACD/KOC (pH 5.5): | 21408.42 |
| ACD/LogD (pH 7.4): | 5.43 |
| ACD/BCF (pH 7.4): | 7876.44 |
| ACD/KOC (pH 7.4): | 21408.35 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 29.5±0.5 10-24cm3 |
| Surface Tension: | 30.1±3.0 dyne/cm |
| Molar Volume: | 254.1±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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.94 (Adapted Stein & Brown method) Melting Pt (deg C): 92.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00217 (Modified Grain method) MP (exp database): 44 deg C BP (exp database): 272 deg C Subcooled liquid VP: 0.00324 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): 2.115 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1973 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.48E-006 atm-m3/mole Group Method: 5.23E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.164E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -3.650 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4386 Biowin2 (Non-Linear Model) : 0.0928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2385 (months ) Biowin4 (Primary Survey Model) : 3.1739 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1779 Biowin6 (MITI Non-Linear Model): 0.0628 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6213 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): 0.432 Pa (0.00324 mm Hg) Log Koa (Koawin est ): 9.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.94E-006 Octanol/air (Koa) model: 0.000363 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000251 Mackay model : 0.000555 Octanol/air (Koa) model: 0.0282 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.4347 E-12 cm3/molecule-sec Half-Life = 0.580 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.963 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000403 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.451E+004 Log Koc: 4.648 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 = 3.101 (BCF = 1261) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 173 hours (7.206 days) Half-Life from Model Lake : 2015 hours (83.96 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.77 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.191 13.9 1000 Water 5.27 1.44e+003 1000 Soil 47.6 2.88e+003 1000 Sediment 46.9 1.3e+004 0 Persistence Time: 2.93e+003 hr
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