Phenylethyl isovalerate C13H18O2 structure – Flashcards
Flashcard maker : Thomas Alday
Contents
| Molecular Formula | C13H18O2 |
| Average mass | 206.281 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 281.9±9.0 °C at 760 mmHg |
| Flash Point | 108.0±17.1 °C |
| Molar Refractivity | 60.7±0.3 cm3 |
| Polarizability | 24.1±0.5 10-24cm3 |
| Surface Tension | 34.3±3.0 dyne/cm |
| Molar Volume | 208.6±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: | 1.0±0.1 g/cm3 |
| Boiling Point: | 281.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 52.1±3.0 kJ/mol |
| Flash Point: | 108.0±17.1 °C |
| Index of Refraction: | 1.494 |
| Molar Refractivity: | 60.7±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 6 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.71 |
| ACD/LogD (pH 5.5): | 3.92 |
| ACD/BCF (pH 5.5): | 561.75 |
| ACD/KOC (pH 5.5): | 3233.88 |
| ACD/LogD (pH 7.4): | 3.92 |
| ACD/BCF (pH 7.4): | 561.75 |
| ACD/KOC (pH 7.4): | 3233.88 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 24.1±0.5 10-24cm3 |
| Surface Tension: | 34.3±3.0 dyne/cm |
| Molar Volume: | 208.6±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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 275.55 (Adapted Stein & Brown method) Melting Pt (deg C): 24.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0068 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 16.47 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.40E-005 atm-m3/mole Group Method: 1.12E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.121E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: -2.745 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.715 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0063 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8307 (weeks ) Biowin4 (Primary Survey Model) : 3.7154 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4765 Biowin6 (MITI Non-Linear Model): 0.5722 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3542 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): 0.944 Pa (0.00708 mm Hg) Log Koa (Koawin est ): 6.715 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.18E-006 Octanol/air (Koa) model: 1.27E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000115 Mackay model : 0.000254 Octanol/air (Koa) model: 0.000102 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.9089 E-12 cm3/molecule-sec Half-Life = 0.980 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.766 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1359 Log Koc: 3.133 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.078E-002 L/mol-sec Kb Half-Life at pH 8: 1.057 years Kb Half-Life at pH 7: 10.570 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.358 (BCF = 228.2) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 1.12E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 76.55 hours (3.189 days) Half-Life from Model Lake : 955.5 hours (39.81 days) Removal In Wastewater Treatment: Total removal: 29.08 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.33 percent Total to Air: 0.44 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.79 23.5 1000 Water 23.1 360 1000 Soil 72.4 720 1000 Sediment 2.75 3.24e+003 0 Persistence Time: 479 hr
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