Benzyl Butyl Ether C11H16O structure – Flashcards
Flashcard maker : Keisha White
Contents
| Molecular Formula | C11H16O |
| Average mass | 164.244 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 223.0±0.0 °C at 760 mmHg |
| Flash Point | 83.4±6.4 °C |
| Molar Refractivity | 51.4±0.3 cm3 |
| Polarizability | 20.4±0.5 10-24cm3 |
| Surface Tension | 31.8±3.0 dyne/cm |
| Molar Volume | 178.1±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 223.0±0.0 °C at 760 mmHg |
| Vapour Pressure: | 0.1±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 44.1±3.0 kJ/mol |
| Flash Point: | 83.4±6.4 °C |
| Index of Refraction: | 1.489 |
| Molar Refractivity: | 51.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.55 |
| ACD/LogD (pH 5.5): | 3.34 |
| ACD/BCF (pH 5.5): | 203.56 |
| ACD/KOC (pH 5.5): | 1563.76 |
| ACD/LogD (pH 7.4): | 3.34 |
| ACD/BCF (pH 7.4): | 203.56 |
| ACD/KOC (pH 7.4): | 1563.76 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 20.4±0.5 10-24cm3 |
| Surface Tension: | 31.8±3.0 dyne/cm |
| Molar Volume: | 178.1±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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 230.33 (Adapted Stein & Brown method) Melting Pt (deg C): 5.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.112 (Mean VP of Antoine & Grain methods) BP (exp database): 223 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 110.1 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.63E-004 atm-m3/mole Group Method: 1.73E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.198E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -2.176 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.426 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5585 Biowin2 (Non-Linear Model) : 0.7088 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1479 (weeks ) Biowin4 (Primary Survey Model) : 3.8750 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3590 Biowin6 (MITI Non-Linear Model): 0.3684 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0068 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): 14 Pa (0.105 mm Hg) Log Koa (Koawin est ): 5.426 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.14E-007 Octanol/air (Koa) model: 6.55E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.74E-006 Mackay model : 1.71E-005 Octanol/air (Koa) model: 5.24E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.8872 E-12 cm3/molecule-sec Half-Life = 0.467 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.608 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.24E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 326 Log Koc: 2.513 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 = 1.801 (BCF = 63.25) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.73E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 44.68 hours (1.862 days) Half-Life from Model Lake : 594.9 hours (24.79 days) Removal In Wastewater Treatment: Total removal: 9.32 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.29 percent Total to Air: 0.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.07 11.2 1000 Water 24 360 1000 Soil 74.3 720 1000 Sediment 0.648 3.24e+003 0 Persistence Time: 458 hr
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