3-Methyl-1-pentyne C6H10 structure – Flashcards
Flashcard maker : Malcolm Bright
| Molecular Formula | C6H10 |
| Average mass | 82.144 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 60.0±8.0 °C at 760 mmHg |
| Flash Point | -29.1±2.8 °C |
| Molar Refractivity | 27.6±0.3 cm3 |
| Polarizability | 11.0±0.5 10-24cm3 |
| Surface Tension | 24.0±3.0 dyne/cm |
| Molar Volume | 111.7±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: | 0.7±0.1 g/cm3 |
| Boiling Point: | 60.0±8.0 °C at 760 mmHg |
| Vapour Pressure: | 209.8±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.0±0.8 kJ/mol |
| Flash Point: | -29.1±2.8 °C |
| Index of Refraction: | 1.409 |
| Molar Refractivity: | 27.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.41 |
| ACD/LogD (pH 5.5): | 2.27 |
| ACD/BCF (pH 5.5): | 31.22 |
| ACD/KOC (pH 5.5): | 408.58 |
| ACD/LogD (pH 7.4): | 2.27 |
| ACD/BCF (pH 7.4): | 31.22 |
| ACD/KOC (pH 7.4): | 408.58 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 11.0±0.5 10-24cm3 |
| Surface Tension: | 24.0±3.0 dyne/cm |
| Molar Volume: | 111.7±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) = 2.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 65.19 (Adapted Stein & Brown method) Melting Pt (deg C): -79.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 172 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 308.6 log Kow used: 2.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 776.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.025E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.44 (KowWin est) Log Kaw used: 0.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7084 Biowin2 (Non-Linear Model) : 0.8632 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0176 (weeks ) Biowin4 (Primary Survey Model) : 3.7292 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4673 Biowin6 (MITI Non-Linear Model): 0.6278 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5371 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6534 BioHC Half-Life (days) : 4.5018 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.25E+004 Pa (169 mm Hg) Log Koa (Koawin est ): 2.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E-010 Octanol/air (Koa) model: 4.4E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.81E-009 Mackay model : 1.07E-008 Octanol/air (Koa) model: 3.52E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.8696 E-12 cm3/molecule-sec Half-Life = 0.984 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.808 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): 7.73E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.8 Log Koc: 2.117 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 = 1.181 (BCF = 15.17) log Kow used: 2.44 (estimated) Volatilization from Water: Henry LC: 0.0376 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.939 hours (56.34 min) Half-Life from Model Lake : 86.24 hours (3.593 days) Removal In Wastewater Treatment: Total removal: 93.61 percent Total biodegradation: 0.02 percent Total sludge adsorption: 1.02 percent Total to Air: 92.57 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 23 23.6 1000 Water 68.7 360 1000 Soil 7.87 720 1000 Sediment 0.436 3.24e+003 0 Persistence Time: 89.8 hr
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