2,3-Undecanedione C11H20O2 structure – Flashcards
Flashcard maker : Steven Colyer
| Molecular Formula | C11H20O2 |
| Average mass | 184.275 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 236.0±9.0 °C at 760 mmHg |
| Flash Point | 87.7±4.4 °C |
| Molar Refractivity | 53.1±0.3 cm3 |
| Polarizability | 21.0±0.5 10-24cm3 |
| Surface Tension | 30.4±3.0 dyne/cm |
| Molar Volume | 204.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 236.0±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.5 mmHg at 25°C |
| Enthalpy of Vaporization: | 47.3±3.0 kJ/mol |
| Flash Point: | 87.7±4.4 °C |
| Index of Refraction: | 1.433 |
| Molar Refractivity: | 53.1±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.39 |
| ACD/LogD (pH 5.5): | 3.27 |
| ACD/BCF (pH 5.5): | 180.95 |
| ACD/KOC (pH 5.5): | 1437.39 |
| ACD/LogD (pH 7.4): | 3.27 |
| ACD/BCF (pH 7.4): | 180.95 |
| ACD/KOC (pH 7.4): | 1437.39 |
| Polar Surface Area: | 34 Å2 |
| Polarizability: | 21.0±0.5 10-24cm3 |
| Surface Tension: | 30.4±3.0 dyne/cm |
| Molar Volume: | 204.3±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) = 2.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 259.01 (Adapted Stein & Brown method) Melting Pt (deg C): 39.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0207 (Modified Grain method) Subcooled liquid VP: 0.0277 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): 842.2 log Kow used: 2.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.43E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.960E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.10 (KowWin est) Log Kaw used: -4.233 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.333 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7682 Biowin2 (Non-Linear Model) : 0.9034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0903 (weeks ) Biowin4 (Primary Survey Model) : 3.8509 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5106 Biowin6 (MITI Non-Linear Model): 0.5624 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5411 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): 3.69 Pa (0.0277 mm Hg) Log Koa (Koawin est ): 6.333 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.12E-007 Octanol/air (Koa) model: 5.28E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.93E-005 Mackay model : 6.5E-005 Octanol/air (Koa) model: 4.23E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4123 E-12 cm3/molecule-sec Half-Life = 0.862 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.341 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 4.72E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 32.35 Log Koc: 1.510 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 = 0.918 (BCF = 8.279) log Kow used: 2.10 (estimated) Volatilization from Water: Henry LC: 1.43E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 557.2 hours (23.22 days) Half-Life from Model Lake : 6192 hours (258 days) Removal In Wastewater Treatment: Total removal: 2.43 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.25 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.72 20.7 1000 Water 30 360 1000 Soil 68.1 720 1000 Sediment 0.119 3.24e+003 0 Persistence Time: 438 hr
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