Methyl 2-phenylbutanoate C11H14O2 structure – Flashcards
Flashcard maker : Marvel Brown
| Molecular Formula | C11H14O2 |
| Average mass | 178.228 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 228.0±0.0 °C at 760 mmHg |
| Flash Point | 93.6±17.1 °C |
| Molar Refractivity | 51.5±0.3 cm3 |
| Polarizability | 20.4±0.5 10-24cm3 |
| Surface Tension | 34.5±3.0 dyne/cm |
| Molar Volume | 176.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 228.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.5±3.0 kJ/mol |
| Flash Point: | 93.6±17.1 °C |
| Index of Refraction: | 1.497 |
| Molar Refractivity: | 51.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.85 |
| ACD/LogD (pH 5.5): | 2.72 |
| ACD/BCF (pH 5.5): | 69.33 |
| ACD/KOC (pH 5.5): | 723.36 |
| ACD/LogD (pH 7.4): | 2.72 |
| ACD/BCF (pH 7.4): | 69.33 |
| ACD/KOC (pH 7.4): | 723.36 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 20.4±0.5 10-24cm3 |
| Surface Tension: | 34.5±3.0 dyne/cm |
| Molar Volume: | 176.0±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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 241.50 (Adapted Stein & Brown method) Melting Pt (deg C): 10.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0259 (Modified Grain method) MP (exp database): 77.5 deg C BP (exp database): 228 deg C Subcooled liquid VP: 0.0816 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): 157.2 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 140.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.49E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.864E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -2.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0196 Biowin2 (Non-Linear Model) : 0.9990 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8927 (weeks ) Biowin4 (Primary Survey Model) : 3.7559 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6072 Biowin6 (MITI Non-Linear Model): 0.7610 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5344 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 10.9 Pa (0.0816 mm Hg) Log Koa (Koawin est ): 5.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-007 Octanol/air (Koa) model: 2.36E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.96E-006 Mackay model : 2.21E-005 Octanol/air (Koa) model: 1.88E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8994 E-12 cm3/molecule-sec Half-Life = 1.550 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.603 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 456.8 Log Koc: 2.660 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.528E-003 L/mol-sec Kb Half-Life at pH 8: 2.305 years Kb Half-Life at pH 7: 23.051 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.602 (BCF = 39.99) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 2.49E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 32.75 hours (1.365 days) Half-Life from Model Lake : 469.3 hours (19.55 days) Removal In Wastewater Treatment: Total removal: 6.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.44 percent Total to Air: 1.30 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.72 37.2 1000 Water 24 360 1000 Soil 72.9 720 1000 Sediment 0.394 3.24e+003 0 Persistence Time: 458 hr
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