2,4-Di-t-butylphenol C14H22O structure – Flashcards
Flashcard maker : Jose Escobar
Contents
| Molecular Formula | C14H22O |
| Average mass | 206.324 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 265.5±9.0 °C at 760 mmHg |
| Flash Point | 115.0±0.0 °C |
| Molar Refractivity | 64.9±0.3 cm3 |
| Polarizability | 25.7±0.5 10-24cm3 |
| Surface Tension | 30.1±3.0 dyne/cm |
| Molar Volume | 221.2±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 265.5±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.4±3.0 kJ/mol |
| Flash Point: | 115.0±0.0 °C |
| Index of Refraction: | 1.499 |
| Molar Refractivity: | 64.9±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.86 |
| ACD/LogD (pH 5.5): | 4.72 |
| ACD/BCF (pH 5.5): | 2279.83 |
| ACD/KOC (pH 5.5): | 8814.20 |
| ACD/LogD (pH 7.4): | 4.72 |
| ACD/BCF (pH 7.4): | 2279.68 |
| ACD/KOC (pH 7.4): | 8813.59 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 25.7±0.5 10-24cm3 |
| Surface Tension: | 30.1±3.0 dyne/cm |
| Molar Volume: | 221.2±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) = 5.33 Log Kow (Exper. database match) = 5.19 Exper. Ref: Chem Inspect Test Inst (1992) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.15 (Adapted Stein & Brown method) Melting Pt (deg C): 76.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00267 (Modified Grain method) MP (exp database): 56.5 deg C BP (exp database): 263.5 deg C VP (exp database): 4.77E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00977 mm Hg (25 deg C, exp database VP ) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 5.704 log Kow used: 5.19 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 35 mg/L (25 deg C) Exper. Ref: CHEM INSPECT TEST INST (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 32.493 mg/L Wat Sol (Exper. database match) = 35.00 Exper. Ref: CHEM INSPECT TEST INST (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-006 atm-m3/mole Group Method: 3.15E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.271E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (exp database) Log Kaw used: -3.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.006 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3973 Biowin2 (Non-Linear Model) : 0.0788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3753 (weeks-months) Biowin4 (Primary Survey Model) : 3.2829 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3249 Biowin6 (MITI Non-Linear Model): 0.1588 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5154 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): 1.3 Pa (0.00977 mm Hg) Log Koa (Koawin est ): 9.006 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.3E-006 Octanol/air (Koa) model: 0.000249 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.32E-005 Mackay model : 0.000184 Octanol/air (Koa) model: 0.0195 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.1082 E-12 cm3/molecule-sec Half-Life = 0.218 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.393E+004 Log Koc: 4.144 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 = 2.846 (BCF = 701.9) log Kow used: 5.19 (expkow database) Volatilization from Water: Henry LC: 3.15E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 268.4 hours (11.19 days) Half-Life from Model Lake : 3049 hours (127 days) Removal In Wastewater Treatment: Total removal: 82.89 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.16 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 0.151 5.23 1000 Water 9.94 900 1000 Soil 55.8 1.8e+003 1000 Sediment 34.1 8.1e+003 0 Persistence Time: 1.56e+003 hr
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