1-(4-Isobutylphenyl)ethanol C12H18O structure – Flashcards
Flashcard maker : Tyree Bender
| Molecular Formula | C12H18O |
| Average mass | 178.271 Da |
| Density | 1.0±0.1 g/cm3 |
| Boiling Point | 245.5±8.0 °C at 760 mmHg |
| Flash Point | 108.3±3.7 °C |
| Molar Refractivity | 56.1±0.3 cm3 |
| Polarizability | 22.2±0.5 10-24cm3 |
| Surface Tension | 34.6±3.0 dyne/cm |
| Molar Volume | 186.7±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: | 245.5±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.0±3.0 kJ/mol |
| Flash Point: | 108.3±3.7 °C |
| Index of Refraction: | 1.513 |
| Molar Refractivity: | 56.1±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.25 |
| ACD/LogD (pH 5.5): | 3.00 |
| ACD/BCF (pH 5.5): | 112.43 |
| ACD/KOC (pH 5.5): | 1022.44 |
| ACD/LogD (pH 7.4): | 3.00 |
| ACD/BCF (pH 7.4): | 112.43 |
| ACD/KOC (pH 7.4): | 1022.44 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 22.2±0.5 10-24cm3 |
| Surface Tension: | 34.6±3.0 dyne/cm |
| Molar Volume: | 186.7±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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.42 (Adapted Stein & Brown method) Melting Pt (deg C): 32.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000861 (Modified Grain method) Subcooled liquid VP: 0.001 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): 209.6 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 317.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.45E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.636E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -4.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.956 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8761 Biowin2 (Non-Linear Model) : 0.8977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8903 (weeks ) Biowin4 (Primary Survey Model) : 3.6514 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2609 Biowin6 (MITI Non-Linear Model): 0.2612 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0939 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): 0.133 Pa (0.001 mm Hg) Log Koa (Koawin est ): 7.956 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E-005 Octanol/air (Koa) model: 2.22E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000812 Mackay model : 0.0018 Octanol/air (Koa) model: 0.00177 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.7973 E-12 cm3/molecule-sec Half-Life = 0.637 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.641 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0013 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 220.6 Log Koc: 2.344 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 = 1.299 (BCF = 19.9) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 7.45E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1051 hours (43.78 days) Half-Life from Model Lake : 1.157E+004 hours (482.2 days) Removal In Wastewater Treatment: Total removal: 11.77 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 percent Total to Air: 0.04 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.16 15.3 1000 Water 23.8 360 1000 Soil 74.1 720 1000 Sediment 0.935 3.24e+003 0 Persistence Time: 488 hr
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