UNII:IY68QPD54V C14H26O2 structure – Flashcards
Flashcard maker : Bernice Cooper
Contents
| Molecular Formula | C14H26O2 |
| Average mass | 226.355 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 294.6±19.0 °C at 760 mmHg |
| Flash Point | 92.8±19.9 °C |
| Molar Refractivity | 68.5±0.3 cm3 |
| Polarizability | 27.2±0.5 10-24cm3 |
| Surface Tension | 28.7±3.0 dyne/cm |
| Molar Volume | 256.9±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: | 0.9±0.1 g/cm3 |
| Boiling Point: | 294.6±19.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 53.4±3.0 kJ/mol |
| Flash Point: | 92.8±19.9 °C |
| Index of Refraction: | 1.446 |
| Molar Refractivity: | 68.5±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.34 |
| ACD/LogD (pH 5.5): | 4.69 |
| ACD/BCF (pH 5.5): | 2163.13 |
| ACD/KOC (pH 5.5): | 8488.86 |
| ACD/LogD (pH 7.4): | 4.69 |
| ACD/BCF (pH 7.4): | 2163.13 |
| ACD/KOC (pH 7.4): | 8488.86 |
| Polar Surface Area: | 26 Å2 |
| Polarizability: | 27.2±0.5 10-24cm3 |
| Surface Tension: | 28.7±3.0 dyne/cm |
| Molar Volume: | 256.9±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) = 5.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 272.03 (Adapted Stein & Brown method) Melting Pt (deg C): 13.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00826 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.5878 log Kow used: 5.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5992 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.11E-003 atm-m3/mole Group Method: 1.38E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.185E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.54 (KowWin est) Log Kaw used: -0.775 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8140 Biowin2 (Non-Linear Model) : 0.9796 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8391 (weeks ) Biowin4 (Primary Survey Model) : 3.7501 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6361 Biowin6 (MITI Non-Linear Model): 0.7351 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6062 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): 1.13 Pa (0.00851 mm Hg) Log Koa (Koawin est ): 6.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.64E-006 Octanol/air (Koa) model: 5.07E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.55E-005 Mackay model : 0.000211 Octanol/air (Koa) model: 4.06E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.7596 E-12 cm3/molecule-sec Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.313 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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 : 2154 Log Koc: 3.333 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.317E-002 L/mol-sec Kb Half-Life at pH 8: 150.863 days Kb Half-Life at pH 7: 4.130 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.568 (BCF = 3699) log Kow used: 5.54 (estimated) Volatilization from Water: Henry LC: 0.00138 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.174 hours Half-Life from Model Lake : 149.9 hours (6.244 days) Removal In Wastewater Treatment: Total removal: 89.49 percent Total biodegradation: 0.71 percent Total sludge adsorption: 85.89 percent Total to Air: 2.89 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0525 0.514 1000 Water 9.93 360 1000 Soil 56.1 720 1000 Sediment 33.9 3.24e+003 0 Persistence Time: 616 hr
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