3-Undecyne C11H20 structure – Flashcards
Flashcard maker : Ashlynn Thompson
| Molecular Formula | C11H20 |
| Average mass | 152.277 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 200.1±3.0 °C at 760 mmHg |
| Flash Point | 65.9±11.2 °C |
| Molar Refractivity | 51.0±0.3 cm3 |
| Polarizability | 20.2±0.5 10-24cm3 |
| Surface Tension | 28.8±3.0 dyne/cm |
| Molar Volume | 193.4±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: | 200.1±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.5±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.8±0.8 kJ/mol |
| Flash Point: | 65.9±11.2 °C |
| Index of Refraction: | 1.440 |
| Molar Refractivity: | 51.0±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 7 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.18 |
| ACD/LogD (pH 5.5): | 5.12 |
| ACD/BCF (pH 5.5): | 4618.63 |
| ACD/KOC (pH 5.5): | 14610.02 |
| ACD/LogD (pH 7.4): | 5.12 |
| ACD/BCF (pH 7.4): | 4618.63 |
| ACD/KOC (pH 7.4): | 14610.02 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 20.2±0.5 10-24cm3 |
| Surface Tension: | 28.8±3.0 dyne/cm |
| Molar Volume: | 193.4±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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 200.25 (Adapted Stein & Brown method) Melting Pt (deg C): 24.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.511 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.094 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9129 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.81E-002 atm-m3/mole Group Method: 1.09E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.359E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: 0.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.526 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7835 Biowin2 (Non-Linear Model) : 0.9364 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1610 (weeks ) Biowin4 (Primary Survey Model) : 3.8971 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6058 Biowin6 (MITI Non-Linear Model): 0.7640 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5411 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7608 BioHC Half-Life (days) : 5.7651 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 62.7 Pa (0.47 mm Hg) Log Koa (Koawin est ): 4.526 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.79E-008 Octanol/air (Koa) model: 8.24E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.73E-006 Mackay model : 3.83E-006 Octanol/air (Koa) model: 6.59E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.2184 E-12 cm3/molecule-sec Half-Life = 0.295 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.544 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 2.78E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3179 Log Koc: 3.502 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 = 3.172 (BCF = 1485) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 0.109 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.266 hours Half-Life from Model Lake : 117.3 hours (4.887 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.46 percent Total biodegradation: 0.18 percent Total sludge adsorption: 50.61 percent Total to Air: 47.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.4 7.08 1000 Water 15.8 360 1000 Soil 63.4 720 1000 Sediment 19.3 3.24e+003 0 Persistence Time: 380 hr
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