3,5-di-tert-butylbenzoquinone C14H20O2 structure – Flashcards
Flashcard maker : Briley Leonard
Contents
| Molecular Formula | C14H20O2 |
| Average mass | 220.307 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 285.4±15.0 °C at 760 mmHg |
| Flash Point | 106.2±17.4 °C |
| Molar Refractivity | 63.5±0.3 cm3 |
| Polarizability | 25.2±0.5 10-24cm3 |
| Surface Tension | 37.8±3.0 dyne/cm |
| Molar Volume | 214.5±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: | 285.4±15.0 °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: | 106.2±17.4 °C |
| Index of Refraction: | 1.504 |
| Molar Refractivity: | 63.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.90 |
| ACD/LogD (pH 5.5): | 3.87 |
| ACD/BCF (pH 5.5): | 512.49 |
| ACD/KOC (pH 5.5): | 3028.30 |
| ACD/LogD (pH 7.4): | 3.87 |
| ACD/BCF (pH 7.4): | 512.49 |
| ACD/KOC (pH 7.4): | 3028.30 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 25.2±0.5 10-24cm3 |
| Surface Tension: | 37.8±3.0 dyne/cm |
| Molar Volume: | 214.5±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) = 4.07 Log Kow (Exper. database match) = 4.42 Exper. Ref: Barber,LB et al. (1988) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 313.91 (Adapted Stein & Brown method) Melting Pt (deg C): 90.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000746 (Modified Grain method) MP (exp database): 65-67 deg C Subcooled liquid VP: 0.00177 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): 5.761 log Kow used: 4.42 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.716 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.64E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.754E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (exp database) Log Kaw used: -6.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2885 Biowin2 (Non-Linear Model) : 0.0113 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2431 (months ) Biowin4 (Primary Survey Model) : 3.1786 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4423 Biowin6 (MITI Non-Linear Model): 0.2322 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2406 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): 0.236 Pa (0.00177 mm Hg) Log Koa (Koawin est ): 10.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27E-005 Octanol/air (Koa) model: 0.00964 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000459 Mackay model : 0.00102 Octanol/air (Koa) model: 0.435 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.2942 E-12 cm3/molecule-sec Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.757 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.000737 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 73.61 Log Koc: 1.867 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 = 2.703 (BCF = 505.1) log Kow used: 4.42 (expkow database) Volatilization from Water: Henry LC: 1.64E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.299E+004 hours (2208 days) Half-Life from Model Lake : 5.782E+005 hours (2.409E+004 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.0549 10 1000 Water 8.86 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 7.26 1.3e+004 0 Persistence Time: 2.62e+003 hr
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