1-tert-butoxy-4-vinylbenzene C12H16O structure – Flashcards
Flashcard maker : Bernice Cooper
Contents
| Molecular Formula | C12H16O |
| Average mass | 176.255 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 256.8±9.0 °C at 760 mmHg |
| Flash Point | 97.1±8.0 °C |
| Molar Refractivity | 57.7±0.3 cm3 |
| Polarizability | 22.9±0.5 10-24cm3 |
| Surface Tension | 30.3±3.0 dyne/cm |
| Molar Volume | 189.0±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: | 256.8±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.4±3.0 kJ/mol |
| Flash Point: | 97.1±8.0 °C |
| Index of Refraction: | 1.523 |
| Molar Refractivity: | 57.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.87 |
| ACD/LogD (pH 5.5): | 3.96 |
| ACD/BCF (pH 5.5): | 601.43 |
| ACD/KOC (pH 5.5): | 3395.80 |
| ACD/LogD (pH 7.4): | 3.96 |
| ACD/BCF (pH 7.4): | 601.43 |
| ACD/KOC (pH 7.4): | 3395.80 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 22.9±0.5 10-24cm3 |
| Surface Tension: | 30.3±3.0 dyne/cm |
| Molar Volume: | 189.0±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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 228.95 (Adapted Stein & Brown method) Melting Pt (deg C): 16.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0826 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.33 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6795 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.82E-004 atm-m3/mole Group Method: 6.58E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.691E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -1.806 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6116 Biowin2 (Non-Linear Model) : 0.7371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5394 (weeks-months) Biowin4 (Primary Survey Model) : 3.5171 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5033 Biowin6 (MITI Non-Linear Model): 0.4460 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1611 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): 10.4 Pa (0.0778 mm Hg) Log Koa (Koawin est ): 6.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.89E-007 Octanol/air (Koa) model: 3.44E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.04E-005 Mackay model : 2.31E-005 Octanol/air (Koa) model: 2.75E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.9452 E-12 cm3/molecule-sec Half-Life = 0.223 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.677 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1.68E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1500 Log Koc: 3.176 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 = 2.640 (BCF = 436.9) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 0.00658 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.473 hours Half-Life from Model Lake : 127.4 hours (5.308 days) Removal In Wastewater Treatment: Total removal: 80.76 percent Total biodegradation: 0.22 percent Total sludge adsorption: 34.82 percent Total to Air: 45.71 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.404 3.8 1000 Water 10.2 900 1000 Soil 84 1.8e+003 1000 Sediment 5.33 8.1e+003 0 Persistence Time: 777 hr
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