cyclohexylethyne C8H12 structure – Flashcards
Flashcard maker : Marta Browning
| Molecular Formula | C8H12 |
| Average mass | 108.181 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 126.9±7.0 °C at 760 mmHg |
| Flash Point | 18.9±0.0 °C |
| Molar Refractivity | 34.8±0.4 cm3 |
| Polarizability | 13.8±0.5 10-24cm3 |
| Surface Tension | 30.0±5.0 dyne/cm |
| Molar Volume | 127.4±5.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 126.9±7.0 °C at 760 mmHg |
| Vapour Pressure: | 13.9±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.0±0.8 kJ/mol |
| Flash Point: | 18.9±0.0 °C |
| Index of Refraction: | 1.459 |
| Molar Refractivity: | 34.8±0.4 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.06 |
| ACD/LogD (pH 5.5): | 3.05 |
| ACD/BCF (pH 5.5): | 122.06 |
| ACD/KOC (pH 5.5): | 1084.34 |
| ACD/LogD (pH 7.4): | 3.05 |
| ACD/BCF (pH 7.4): | 122.06 |
| ACD/KOC (pH 7.4): | 1084.34 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.8±0.5 10-24cm3 |
| Surface Tension: | 30.0±5.0 dyne/cm |
| Molar Volume: | 127.4±5.0 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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 138.11 (Adapted Stein & Brown method) Melting Pt (deg C): -35.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 47.48 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 342.63 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.92E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.593E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: 0.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6960 Biowin2 (Non-Linear Model) : 0.8134 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9601 (weeks ) Biowin4 (Primary Survey Model) : 3.6917 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5014 Biowin6 (MITI Non-Linear Model): 0.6120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2755 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.9608 BioHC Half-Life (days) : 9.1374 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.07E+003 Pa (7.99 mm Hg) Log Koa (Koawin est ): 3.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.82E-009 Octanol/air (Koa) model: 4.2E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.02E-007 Mackay model : 2.25E-007 Octanol/air (Koa) model: 3.36E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0003 E-12 cm3/molecule-sec Half-Life = 0.629 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.550 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): 1.63E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 517.8 Log Koc: 2.714 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 = 1.851 (BCF = 70.92) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 0.0292 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082 hours Half-Life from Model Lake : 99.02 hours (4.126 days) Removal In Wastewater Treatment: Total removal: 92.17 percent Total biodegradation: 0.04 percent Total sludge adsorption: 5.09 percent Total to Air: 87.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 10.9 15.1 1000 Water 48.7 360 1000 Soil 39 720 1000 Sediment 1.48 3.24e+003 0 Persistence Time: 127 hr
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