3-Methyl-1-phenyl-2-butene C11H14 structure – Flashcards
Flashcard maker : James Storer
Contents
| Molecular Formula | C11H14 |
| Average mass | 146.229 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 203.7±10.0 °C at 760 mmHg |
| Flash Point | 69.5±7.6 °C |
| Molar Refractivity | 49.6±0.3 cm3 |
| Polarizability | 19.7±0.5 10-24cm3 |
| Surface Tension | 30.0±3.0 dyne/cm |
| Molar Volume | 165.2±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 203.7±10.0 °C at 760 mmHg |
| Vapour Pressure: | 0.4±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.2±0.8 kJ/mol |
| Flash Point: | 69.5±7.6 °C |
| Index of Refraction: | 1.512 |
| Molar Refractivity: | 49.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.31 |
| ACD/LogD (pH 5.5): | 4.06 |
| ACD/BCF (pH 5.5): | 716.68 |
| ACD/KOC (pH 5.5): | 3849.84 |
| ACD/LogD (pH 7.4): | 4.06 |
| ACD/BCF (pH 7.4): | 716.68 |
| ACD/KOC (pH 7.4): | 3849.84 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 19.7±0.5 10-24cm3 |
| Surface Tension: | 30.0±3.0 dyne/cm |
| Molar Volume: | 165.2±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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 211.32 (Adapted Stein & Brown method) Melting Pt (deg C): -21.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.204 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 15.31 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.33 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.564E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -0.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.455 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8607 Biowin2 (Non-Linear Model) : 0.9647 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8232 (weeks ) Biowin4 (Primary Survey Model) : 3.5731 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2695 Biowin6 (MITI Non-Linear Model): 0.2400 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2227 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5927 BioHC Half-Life (days) : 3.9151 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 25.1 Pa (0.188 mm Hg) Log Koa (Koawin est ): 4.455 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-007 Octanol/air (Koa) model: 7E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.32E-006 Mackay model : 9.57E-006 Octanol/air (Koa) model: 5.6E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.9511 E-12 cm3/molecule-sec Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.381 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 6.95E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2723 Log Koc: 3.435 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 = 2.646 (BCF = 442.9) log Kow used: 4.35 (estimated) Volatilization from Water: Henry LC: 0.0192 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.271 hours Half-Life from Model Lake : 115.3 hours (4.803 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.15 percent Total sludge adsorption: 31.45 percent Total to Air: 59.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.128 0.519 1000 Water 18.6 360 1000 Soil 76.2 720 1000 Sediment 5.09 3.24e+003 0 Persistence Time: 332 hr
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