3-Phenyl-2-butanol C10H14O structure – Flashcards
Flashcard maker : Karen Combs
| Molecular Formula | C10H14O |
| Average mass | 150.218 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 170.0±8.0 °C at 760 mmHg |
| Flash Point | 63.5±8.9 °C |
| Molar Refractivity | 46.6±0.3 cm3 |
| Polarizability | 18.5±0.5 10-24cm3 |
| Surface Tension | 35.7±3.0 dyne/cm |
| Molar Volume | 153.9±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.0±0.1 g/cm3 |
| Boiling Point: | 170.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 1.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.0±3.0 kJ/mol |
| Flash Point: | 63.5±8.9 °C |
| Index of Refraction: | 1.517 |
| Molar Refractivity: | 46.6±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.05 |
| ACD/LogD (pH 5.5): | 2.10 |
| ACD/BCF (pH 5.5): | 23.22 |
| ACD/KOC (pH 5.5): | 330.59 |
| ACD/LogD (pH 7.4): | 2.10 |
| ACD/BCF (pH 7.4): | 23.22 |
| ACD/KOC (pH 7.4): | 330.59 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 18.5±0.5 10-24cm3 |
| Surface Tension: | 35.7±3.0 dyne/cm |
| Molar Volume: | 153.9±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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 233.59 (Adapted Stein & Brown method) Melting Pt (deg C): 4.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00928 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2178 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3088 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.09E-007 atm-m3/mole Group Method: 3.30E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.422E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -4.682 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.082 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0175 Biowin2 (Non-Linear Model) : 0.9875 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9743 (weeks ) Biowin4 (Primary Survey Model) : 3.6968 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4079 Biowin6 (MITI Non-Linear Model): 0.4988 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3035 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): 1.16 Pa (0.0087 mm Hg) Log Koa (Koawin est ): 7.082 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.59E-006 Octanol/air (Koa) model: 2.96E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.34E-005 Mackay model : 0.000207 Octanol/air (Koa) model: 0.000237 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.8384 E-12 cm3/molecule-sec Half-Life = 0.675 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.104 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00015 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 75.38 Log Koc: 1.877 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 = 0.499 (BCF = 3.158) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 3.3E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2176 hours (90.66 days) Half-Life from Model Lake : 2.384E+004 hours (993.3 days) Removal In Wastewater Treatment: Total removal: 2.86 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.15 16.2 1000 Water 26.3 360 1000 Soil 72.4 720 1000 Sediment 0.157 3.24e+003 0 Persistence Time: 483 hr
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