1,4-Di-t-Butyl-2,5-dimethoxybenzene C16H26O2 structure – Flashcards
Flashcard maker : Kaiya Hebert
Contents
| Molecular Formula | C16H26O2 |
| Average mass | 250.376 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 336.3±42.0 °C at 760 mmHg |
| Flash Point | 115.3±27.4 °C |
| Molar Refractivity | 76.4±0.3 cm3 |
| Polarizability | 30.3±0.5 10-24cm3 |
| Surface Tension | 26.9±3.0 dyne/cm |
| Molar Volume | 270.8±3.0 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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 336.3±42.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.7 mmHg at 25°C |
| Enthalpy of Vaporization: | 55.7±3.0 kJ/mol |
| Flash Point: | 115.3±27.4 °C |
| Index of Refraction: | 1.476 |
| Molar Refractivity: | 76.4±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.48 |
| ACD/LogD (pH 5.5): | 5.19 |
| ACD/BCF (pH 5.5): | 5173.22 |
| ACD/KOC (pH 5.5): | 15845.38 |
| ACD/LogD (pH 7.4): | 5.19 |
| ACD/BCF (pH 7.4): | 5173.22 |
| ACD/KOC (pH 7.4): | 15845.38 |
| Polar Surface Area: | 18 Å2 |
| Polarizability: | 30.3±0.5 10-24cm3 |
| Surface Tension: | 26.9±3.0 dyne/cm |
| Molar Volume: | 270.8±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) = 5.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.61 (Adapted Stein & Brown method) Melting Pt (deg C): 76.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000714 (Modified Grain method) Subcooled liquid VP: 0.00222 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): 0.1863 log Kow used: 5.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-004 atm-m3/mole Group Method: 1.69E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.263E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.97 (KowWin est) Log Kaw used: -2.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5243 Biowin2 (Non-Linear Model) : 0.6233 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1054 (months ) Biowin4 (Primary Survey Model) : 3.3339 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5127 Biowin6 (MITI Non-Linear Model): 0.2966 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3038 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): 0.296 Pa (0.00222 mm Hg) Log Koa (Koawin est ): 8.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-005 Octanol/air (Koa) model: 4.45E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000366 Mackay model : 0.00081 Octanol/air (Koa) model: 0.00354 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.8261 E-12 cm3/molecule-sec Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.477 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000588 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4449 Log Koc: 3.648 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 = 3.900 (BCF = 7940) log Kow used: 5.97 (estimated) Volatilization from Water: Henry LC: 0.0169 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.669 hours Half-Life from Model Lake : 150.9 hours (6.287 days) Removal In Wastewater Treatment: Total removal: 93.96 percent Total biodegradation: 0.62 percent Total sludge adsorption: 83.23 percent Total to Air: 10.11 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.107 4.95 1000 Water 2.66 1.44e+003 1000 Soil 47 2.88e+003 1000 Sediment 50.3 1.3e+004 0 Persistence Time: 2.86e+003 hr
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