4-tert-Amylphenol C11H16O structure – Flashcards
Flashcard maker : Trina Garrison
Contents
| Molecular Formula | C11H16O |
| Average mass | 164.244 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 262.5±0.0 °C at 760 mmHg |
| Flash Point | 122.4±8.2 °C |
| Molar Refractivity | 51.2±0.3 cm3 |
| Polarizability | 20.3±0.5 10-24cm3 |
| Surface Tension | 33.0±3.0 dyne/cm |
| Molar Volume | 171.1±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 262.5±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.0±3.0 kJ/mol |
| Flash Point: | 122.4±8.2 °C |
| Index of Refraction: | 1.510 |
| Molar Refractivity: | 51.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.70 |
| ACD/LogD (pH 5.5): | 3.66 |
| ACD/BCF (pH 5.5): | 355.08 |
| ACD/KOC (pH 5.5): | 2328.78 |
| ACD/LogD (pH 7.4): | 3.66 |
| ACD/BCF (pH 7.4): | 354.57 |
| ACD/KOC (pH 7.4): | 2325.43 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 20.3±0.5 10-24cm3 |
| Surface Tension: | 33.0±3.0 dyne/cm |
| Molar Volume: | 171.1±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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 247.72 (Adapted Stein & Brown method) Melting Pt (deg C): 47.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00116 (Modified Grain method) MP (exp database): 95 deg C BP (exp database): 262.5 deg C VP (exp database): 2.00E-03 mm Hg at 25 deg C Subcooled liquid VP: 0.00985 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): 113.2 log Kow used: 3.91 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 168 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 417.8 mg/L Wat Sol (Exper. database match) = 168.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-006 atm-m3/mole Group Method: 2.03E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.215E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -4.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6012 Biowin2 (Non-Linear Model) : 0.4655 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6805 (weeks-months) Biowin4 (Primary Survey Model) : 3.4970 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4389 Biowin6 (MITI Non-Linear Model): 0.4109 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0119 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): 1.31 Pa (0.00985 mm Hg) Log Koa (Koawin est ): 8.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E-006 Octanol/air (Koa) model: 2.54E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.25E-005 Mackay model : 0.000183 Octanol/air (Koa) model: 0.00203 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.7722 E-12 cm3/molecule-sec Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.073 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3799 Log Koc: 3.580 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 = 2.313 (BCF = 205.7) log Kow used: 3.91 (estimated) Volatilization from Water: Henry LC: 2.03E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 370.9 hours (15.46 days) Half-Life from Model Lake : 4154 hours (173.1 days) Removal In Wastewater Treatment: Total removal: 26.20 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.83 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.249 6.15 1000 Water 17.1 900 1000 Soil 79.4 1.8e+003 1000 Sediment 3.27 8.1e+003 0 Persistence Time: 1.09e+003 hr
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