2,5,8,11,14-Pentaoxahexadecan-16-ol C11H24O6 structure – Flashcards
Flashcard maker : Kenneth McQuaid
| Molecular Formula | C11H24O6 |
| Average mass | 252.305 Da |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 332.3±32.0 °C at 760 mmHg |
| Flash Point | 154.7±25.1 °C |
| Molar Refractivity | 63.3±0.3 cm3 |
| Polarizability | 25.1±0.5 10-24cm3 |
| Surface Tension | 35.6±3.0 dyne/cm |
| Molar Volume | 239.4±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 1.1±0.1 g/cm3 |
| Boiling Point: | 332.3±32.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±1.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 66.6±6.0 kJ/mol |
| Flash Point: | 154.7±25.1 °C |
| Index of Refraction: | 1.441 |
| Molar Refractivity: | 63.3±0.3 cm3 |
| #H bond acceptors: | 6 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 14 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | -2.23 |
| ACD/LogD (pH 5.5): | -0.91 |
| ACD/BCF (pH 5.5): | 1.00 |
| ACD/KOC (pH 5.5): | 7.62 |
| ACD/LogD (pH 7.4): | -0.91 |
| ACD/BCF (pH 7.4): | 1.00 |
| ACD/KOC (pH 7.4): | 7.62 |
| Polar Surface Area: | 66 Å2 |
| Polarizability: | 25.1±0.5 10-24cm3 |
| Surface Tension: | 35.6±3.0 dyne/cm |
| Molar Volume: | 239.4±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) = -2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.22 (Adapted Stein & Brown method) Melting Pt (deg C): 96.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-006 (Modified Grain method) Subcooled liquid VP: 1.57E-005 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): 1e+006 log Kow used: -2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-nonionic Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.44E-015 atm-m3/mole Group Method: 1.62E-019 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.049E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.00 (KowWin est) Log Kaw used: -13.001 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.9506 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7582 (weeks ) Biowin4 (Primary Survey Model) : 3.5645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6246 Biowin6 (MITI Non-Linear Model): 0.5061 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1371 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): 0.00209 Pa (1.57E-005 mm Hg) Log Koa (Koawin est ): 11.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00143 Octanol/air (Koa) model: 0.0246 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0492 Mackay model : 0.103 Octanol/air (Koa) model: 0.663 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.0607 E-12 cm3/molecule-sec Half-Life = 0.157 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.886 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.076 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: -2.00 (estimated) Volatilization from Water: Henry LC: 1.62E-019 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.741E+015 hours (2.392E+014 days) Half-Life from Model Lake : 6.263E+016 hours (2.609E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.03e-012 3.77 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
Click to predict properties on the Chemicalize site
- 1-Click Docking
- 1-Click Scaffold Hop
