Benzyl butyrate C11H14O2 structure – Flashcards
Flashcard maker : Anthony Richie
Contents
| Molecular Formula | C11H14O2 |
| Average mass | 178.228 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 241.1±9.0 °C at 760 mmHg |
| Flash Point | 107.2±0.0 °C |
| Molar Refractivity | 51.5±0.3 cm3 |
| Polarizability | 20.4±0.5 10-24cm3 |
| Surface Tension | 35.6±3.0 dyne/cm |
| Molar Volume | 175.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- 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: | 241.1±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.8±3.0 kJ/mol |
| Flash Point: | 107.2±0.0 °C |
| Index of Refraction: | 1.499 |
| Molar Refractivity: | 51.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.99 |
| ACD/LogD (pH 5.5): | 2.81 |
| ACD/BCF (pH 5.5): | 79.82 |
| ACD/KOC (pH 5.5): | 800.09 |
| ACD/LogD (pH 7.4): | 2.81 |
| ACD/BCF (pH 7.4): | 79.82 |
| ACD/KOC (pH 7.4): | 800.09 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 20.4±0.5 10-24cm3 |
| Surface Tension: | 35.6±3.0 dyne/cm |
| Molar Volume: | 175.3±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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method) Melting Pt (deg C): 21.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0488 (Mean VP of Antoine & Grain methods) BP (exp database): 239 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 136 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.014 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: 3.01E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.415E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -2.992 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9650 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9675 (weeks ) Biowin4 (Primary Survey Model) : 3.8244 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6103 Biowin6 (MITI Non-Linear Model): 0.7651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7140 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): 6.23 Pa (0.0467 mm Hg) Log Koa (Koawin est ): 6.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.82E-007 Octanol/air (Koa) model: 2.77E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.74E-005 Mackay model : 3.85E-005 Octanol/air (Koa) model: 2.21E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.0117 E-12 cm3/molecule-sec Half-Life = 1.335 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.021 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.8E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 476.5 Log Koc: 2.678 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.098E-001 L/mol-sec Kb Half-Life at pH 8: 38.228 days Kb Half-Life at pH 7: 1.047 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.659 (BCF = 45.56) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 3.01E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 261 hours (10.88 days) Half-Life from Model Lake : 2960 hours (123.3 days) Removal In Wastewater Treatment: Total removal: 6.39 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.10 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.16 32 1000 Water 24.7 360 1000 Soil 72.7 720 1000 Sediment 0.461 3.24e+003 0 Persistence Time: 475 hr
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