2-Methyl-1-octen-3-yne C9H14 structure – Flashcards
Flashcard maker : Sabrina Peterson
| Molecular Formula | C9H14 |
| Average mass | 122.207 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 161.9±9.0 °C at 760 mmHg |
| Flash Point | 40.4±12.9 °C |
| Molar Refractivity | 41.3±0.3 cm3 |
| Polarizability | 16.4±0.5 10-24cm3 |
| Surface Tension | 26.9±3.0 dyne/cm |
| Molar Volume | 155.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 161.9±9.0 °C at 760 mmHg |
| Vapour Pressure: | 2.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.2±0.8 kJ/mol |
| Flash Point: | 40.4±12.9 °C |
| Index of Refraction: | 1.445 |
| Molar Refractivity: | 41.3±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 4 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.11 |
| ACD/LogD (pH 5.5): | 3.46 |
| ACD/BCF (pH 5.5): | 251.14 |
| ACD/KOC (pH 5.5): | 1817.47 |
| ACD/LogD (pH 7.4): | 3.46 |
| ACD/BCF (pH 7.4): | 251.14 |
| ACD/KOC (pH 7.4): | 1817.47 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 16.4±0.5 10-24cm3 |
| Surface Tension: | 26.9±3.0 dyne/cm |
| Molar Volume: | 155.3±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) = 3.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.05 (Adapted Stein & Brown method) Melting Pt (deg C): -8.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.9 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 11.74 log Kow used: 3.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.14 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.74E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.712E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.97 (KowWin est) Log Kaw used: 0.287 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.683 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7978 Biowin2 (Non-Linear Model) : 0.9576 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2274 (weeks ) Biowin4 (Primary Survey Model) : 3.9405 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5100 Biowin6 (MITI Non-Linear Model): 0.5943 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2901 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.4819 BioHC Half-Life (days) : 3.0334 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 600 Pa (4.5 mm Hg) Log Koa (Koawin est ): 3.683 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5E-009 Octanol/air (Koa) model: 1.18E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.81E-007 Mackay model : 4E-007 Octanol/air (Koa) model: 9.46E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 93.7840 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.369 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 2.9E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 783.4 Log Koc: 2.894 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 = 2.354 (BCF = 225.7) log Kow used: 3.97 (estimated) Volatilization from Water: Henry LC: 0.0474 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.142 hours Half-Life from Model Lake : 105.2 hours (4.381 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.52 percent Total biodegradation: 0.08 percent Total sludge adsorption: 17.07 percent Total to Air: 78.38 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.35 2.46 1000 Water 34.1 360 1000 Soil 60.5 720 1000 Sediment 4.07 3.24e+003 0 Persistence Time: 180 hr
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