6-Dodecyne C12H22 structure – Flashcards
Flashcard maker : Sara Graham
Contents
| Molecular Formula | C12H22 |
| Average mass | 166.303 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 219.0±8.0 °C at 760 mmHg |
| Flash Point | 78.3±12.6 °C |
| Molar Refractivity | 55.6±0.3 cm3 |
| Polarizability | 22.1±0.5 10-24cm3 |
| Surface Tension | 29.1±3.0 dyne/cm |
| Molar Volume | 209.9±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 219.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.7±0.8 kJ/mol |
| Flash Point: | 78.3±12.6 °C |
| Index of Refraction: | 1.443 |
| Molar Refractivity: | 55.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 5.71 |
| ACD/LogD (pH 5.5): | 5.10 |
| ACD/BCF (pH 5.5): | 4444.67 |
| ACD/KOC (pH 5.5): | 14214.01 |
| ACD/LogD (pH 7.4): | 5.10 |
| ACD/BCF (pH 7.4): | 4444.67 |
| ACD/KOC (pH 7.4): | 14214.01 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 22.1±0.5 10-24cm3 |
| Surface Tension: | 29.1±3.0 dyne/cm |
| Molar Volume: | 209.9±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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 219.70 (Adapted Stein & Brown method) Melting Pt (deg C): 29.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.172 (Modified Grain method) Subcooled liquid VP: 0.187 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): 0.3596 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.9238 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-001 atm-m3/mole Group Method: 1.54E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.047E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: 0.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.891 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8852 Biowin2 (Non-Linear Model) : 0.9871 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4283 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1459 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6135 Biowin6 (MITI Non-Linear Model): 0.7684 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2494 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8272 BioHC Half-Life (days) : 6.7175 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 24.9 Pa (0.187 mm Hg) Log Koa (Koawin est ): 4.891 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.2E-007 Octanol/air (Koa) model: 1.91E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.35E-006 Mackay model : 9.63E-006 Octanol/air (Koa) model: 1.53E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5820 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.415 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): 6.99E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5864 Log Koc: 3.768 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 = 2.550 (BCF = 354.6) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 0.154 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.321 hours Half-Life from Model Lake : 122.5 hours (5.106 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.65 percent Total biodegradation: 0.23 percent Total sludge adsorption: 59.43 percent Total to Air: 38.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.28 6.83 1000 Water 14.3 208 1000 Soil 55.2 416 1000 Sediment 29.2 1.87e+003 0 Persistence Time: 325 hr
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