4-tert-butylphenylacetylene C12H14 structure – Flashcards
Flashcard maker : William Hopper
Contents
| Molecular Formula | C12H14 |
| Average mass | 158.240 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 210.9±19.0 °C at 760 mmHg |
| Flash Point | 71.7±15.6 °C |
| Molar Refractivity | 52.3±0.4 cm3 |
| Polarizability | 20.7±0.5 10-24cm3 |
| Surface Tension | 33.6±5.0 dyne/cm |
| Molar Volume | 173.6±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 210.9±19.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.9±0.8 kJ/mol |
| Flash Point: | 71.7±15.6 °C |
| Index of Refraction: | 1.515 |
| Molar Refractivity: | 52.3±0.4 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.09 |
| ACD/LogD (pH 5.5): | 4.27 |
| ACD/BCF (pH 5.5): | 1029.80 |
| ACD/KOC (pH 5.5): | 4990.33 |
| ACD/LogD (pH 7.4): | 4.27 |
| ACD/BCF (pH 7.4): | 1029.80 |
| ACD/KOC (pH 7.4): | 4990.33 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 20.7±0.5 10-24cm3 |
| Surface Tension: | 33.6±5.0 dyne/cm |
| Molar Volume: | 173.6±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) = 4.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 217.41 (Adapted Stein & Brown method) Melting Pt (deg C): 26.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.134 (Modified Grain method) Subcooled liquid VP: 0.139 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): 19.17 log Kow used: 4.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.2825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.06E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.456E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.17 (KowWin est) Log Kaw used: -0.903 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.073 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4883 Biowin2 (Non-Linear Model) : 0.2766 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6373 (weeks-months) Biowin4 (Primary Survey Model) : 3.4660 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3431 Biowin6 (MITI Non-Linear Model): 0.2488 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1186 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9577 BioHC Half-Life (days) : 9.0710 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 18.5 Pa (0.139 mm Hg) Log Koa (Koawin est ): 5.073 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.62E-007 Octanol/air (Koa) model: 2.9E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.85E-006 Mackay model : 1.29E-005 Octanol/air (Koa) model: 2.32E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.7490 E-12 cm3/molecule-sec Half-Life = 1.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.166 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.036000 E-17 cm3/molecule-sec Half-Life = 31.833 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 9.4E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3695 Log Koc: 3.568 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 = 2.510 (BCF = 323.9) log Kow used: 4.17 (estimated) Volatilization from Water: Henry LC: 0.00306 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.524 hours Half-Life from Model Lake : 122.1 hours (5.088 days) Removal In Wastewater Treatment: Total removal: 67.77 percent Total biodegradation: 0.24 percent Total sludge adsorption: 30.40 percent Total to Air: 37.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.87 25.5 1000 Water 9.83 900 1000 Soil 84.8 1.8e+003 1000 Sediment 3.45 8.1e+003 0 Persistence Time: 832 hr
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