2-Undecanol C11H24O structure – Flashcards
Flashcard maker : Jazzlyn Howe
Contents
| Molecular Formula | C11H24O |
| Average mass | 172.308 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 228.0±3.0 °C at 760 mmHg |
| Flash Point | 92.4±5.1 °C |
| Molar Refractivity | 54.5±0.3 cm3 |
| Polarizability | 21.6±0.5 10-24cm3 |
| Surface Tension | 29.3±3.0 dyne/cm |
| Molar Volume | 208.0±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 228.0±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.0±6.0 kJ/mol |
| Flash Point: | 92.4±5.1 °C |
| Index of Refraction: | 1.437 |
| Molar Refractivity: | 54.5±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.41 |
| ACD/LogD (pH 5.5): | 4.64 |
| ACD/BCF (pH 5.5): | 1973.96 |
| ACD/KOC (pH 5.5): | 7950.61 |
| ACD/LogD (pH 7.4): | 4.64 |
| ACD/BCF (pH 7.4): | 1973.96 |
| ACD/KOC (pH 7.4): | 7950.61 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 21.6±0.5 10-24cm3 |
| Surface Tension: | 29.3±3.0 dyne/cm |
| Molar Volume: | 208.0±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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 239.95 (Adapted Stein & Brown method) Melting Pt (deg C): 6.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0062 (Mean VP of Antoine & Grain methods) VP (exp database): 3.34E-02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 49.73 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 197 mg/L (25 deg C) Exper. Ref: SUZUKI,T (1991) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41.645 mg/L Wat Sol (Exper. database match) = 197.00 Exper. Ref: SUZUKI,T (1991) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.26E-005 atm-m3/mole Group Method: 1.81E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.827E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -2.528 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.738 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9327 Biowin2 (Non-Linear Model) : 0.9713 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2767 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9977 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7061 Biowin6 (MITI Non-Linear Model): 0.8733 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5340 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): 4.45 Pa (0.0334 mm Hg) Log Koa (Koawin est ): 6.738 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.74E-007 Octanol/air (Koa) model: 1.34E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.43E-005 Mackay model : 5.39E-005 Octanol/air (Koa) model: 0.000107 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8664 E-12 cm3/molecule-sec Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.461 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.91E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 148.7 Log Koc: 2.172 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 = 1.538 (BCF = 34.51) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 7.26E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 11.93 hours Half-Life from Model Lake : 240.2 hours (10.01 days) Removal In Wastewater Treatment: Total removal: 42.11 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.57 percent Total to Air: 2.15 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.06 12.9 1000 Water 24.1 208 1000 Soil 70.8 416 1000 Sediment 3.07 1.87e+003 0 Persistence Time: 282 hr
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