3-Phenoxytoluene C13H12O structure – Flashcards
Flashcard maker : Jamie Hutchinson
Contents
| Molecular Formula | C13H12O |
| Average mass | 184.234 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 269.1±9.0 °C at 760 mmHg |
| Flash Point | 110.8±14.4 °C |
| Molar Refractivity | 57.5±0.3 cm3 |
| Polarizability | 22.8±0.5 10-24cm3 |
| Surface Tension | 37.4±3.0 dyne/cm |
| Molar Volume | 176.3±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: | 269.1±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 48.7±3.0 kJ/mol |
| Flash Point: | 110.8±14.4 °C |
| Index of Refraction: | 1.566 |
| Molar Refractivity: | 57.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.67 |
| ACD/LogD (pH 5.5): | 4.14 |
| ACD/BCF (pH 5.5): | 823.57 |
| ACD/KOC (pH 5.5): | 4252.66 |
| ACD/LogD (pH 7.4): | 4.14 |
| ACD/BCF (pH 7.4): | 823.57 |
| ACD/KOC (pH 7.4): | 4252.66 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 22.8±0.5 10-24cm3 |
| Surface Tension: | 37.4±3.0 dyne/cm |
| Molar Volume: | 176.3±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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.65 (Adapted Stein & Brown method) Melting Pt (deg C): 51.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00482 (Modified Grain method) BP (exp database): 272 deg C Subcooled liquid VP: 0.00852 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): 6.232 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.3919 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.30E-004 atm-m3/mole Group Method: 3.01E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.875E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -2.275 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9745 Biowin2 (Non-Linear Model) : 0.9934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6811 (weeks-months) Biowin4 (Primary Survey Model) : 3.5954 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4747 Biowin6 (MITI Non-Linear Model): 0.4795 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0016 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): 1.14 Pa (0.00852 mm Hg) Log Koa (Koawin est ): 6.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E-006 Octanol/air (Koa) model: 1.84E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.54E-005 Mackay model : 0.000211 Octanol/air (Koa) model: 0.000147 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.9016 E-12 cm3/molecule-sec Half-Life = 0.597 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.170 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4160 Log Koc: 3.619 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 = 2.839 (BCF = 690.8) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 0.000301 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.025 hours Half-Life from Model Lake : 157.7 hours (6.572 days) Removal In Wastewater Treatment: Total removal: 63.92 percent Total biodegradation: 0.53 percent Total sludge adsorption: 58.83 percent Total to Air: 4.56 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.761 14.3 1000 Water 9.78 900 1000 Soil 80.3 1.8e+003 1000 Sediment 9.21 8.1e+003 0 Persistence Time: 1.07e+003 hr
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