3,5-ditert-butyl-4-hydroxybenz
Flashcard maker : Ashlynn Thompson
Contents
| Molecular Formula | C15H21NO |
| Average mass | 231.333 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 311.2±30.0 °C at 760 mmHg |
| Flash Point | 142.0±24.6 °C |
| Molar Refractivity | 69.9±0.4 cm3 |
| Polarizability | 27.7±0.5 10-24cm3 |
| Surface Tension | 40.8±5.0 dyne/cm |
| Molar Volume | 228.6±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental 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: | 311.2±30.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 57.4±3.0 kJ/mol |
| Flash Point: | 142.0±24.6 °C |
| Index of Refraction: | 1.524 |
| Molar Refractivity: | 69.9±0.4 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.98 |
| ACD/LogD (pH 5.5): | 4.89 |
| ACD/BCF (pH 5.5): | 3081.91 |
| ACD/KOC (pH 5.5): | 10930.26 |
| ACD/LogD (pH 7.4): | 4.83 |
| ACD/BCF (pH 7.4): | 2643.51 |
| ACD/KOC (pH 7.4): | 9375.47 |
| Polar Surface Area: | 44 Å2 |
| Polarizability: | 27.7±0.5 10-24cm3 |
| Surface Tension: | 40.8±5.0 dyne/cm |
| Molar Volume: | 228.6±5.0 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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.52 (Adapted Stein & Brown method) Melting Pt (deg C): 117.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9E-006 (Modified Grain method) Subcooled liquid VP: 7.36E-005 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): 7.594 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.61E-008 atm-m3/mole Group Method: 2.62E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.608E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: -5.831 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6924 Biowin2 (Non-Linear Model) : 0.8617 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2377 (months ) Biowin4 (Primary Survey Model) : 3.1816 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3139 Biowin6 (MITI Non-Linear Model): 0.0932 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4199 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): 0.00981 Pa (7.36E-005 mm Hg) Log Koa (Koawin est ): 10.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000306 Octanol/air (Koa) model: 0.00632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0109 Mackay model : 0.0239 Octanol/air (Koa) model: 0.336 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.9965 E-12 cm3/molecule-sec Half-Life = 5.357 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 64.287 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0174 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8436 Log Koc: 3.926 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 = 2.376 (BCF = 237.7) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 2.62E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.399E+004 hours (1416 days) Half-Life from Model Lake : 3.709E+005 hours (1.546E+004 days) Removal In Wastewater Treatment: Total removal: 60.17 percent Total biodegradation: 0.55 percent Total sludge adsorption: 59.61 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.101 129 1000 Water 7.84 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 9.32 1.3e+004 0 Persistence Time: 2.96e+003 hr
