3-Methyl-1-hexyne C7H12 structure – Flashcards
Flashcard maker : Maxim Beck
Contents
Molecular Formula | C7H12 |
Average mass | 96.170 Da |
Density | 0.8±0.1 g/cm3 |
Boiling Point | 85.0±0.0 °C at 760 mmHg |
Flash Point | -9.0±2.8 °C |
Molar Refractivity | 32.3±0.3 cm3 |
Polarizability | 12.8±0.5 10-24cm3 |
Surface Tension | 25.1±3.0 dyne/cm |
Molar Volume | 128.2±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: | 85.0±0.0 °C at 760 mmHg |
Vapour Pressure: | 79.0±0.1 mmHg at 25°C |
Enthalpy of Vaporization: | 31.2±0.8 kJ/mol |
Flash Point: | -9.0±2.8 °C |
Index of Refraction: | 1.417 |
Molar Refractivity: | 32.3±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 2.94 |
ACD/LogD (pH 5.5): | 2.70 |
ACD/BCF (pH 5.5): | 66.58 |
ACD/KOC (pH 5.5): | 702.69 |
ACD/LogD (pH 7.4): | 2.70 |
ACD/BCF (pH 7.4): | 66.58 |
ACD/KOC (pH 7.4): | 702.69 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 12.8±0.5 10-24cm3 |
Surface Tension: | 25.1±3.0 dyne/cm |
Molar Volume: | 128.2±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) = 2.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 90.04 (Adapted Stein & Brown method) Melting Pt (deg C): -66.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 64.7 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 108.7 log Kow used: 2.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 263.82 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.532E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.93 (KowWin est) Log Kaw used: 0.310 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.620 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7018 Biowin2 (Non-Linear Model) : 0.8379 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9866 (weeks ) Biowin4 (Primary Survey Model) : 3.7090 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4750 Biowin6 (MITI Non-Linear Model): 0.6335 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5631 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.7198 BioHC Half-Life (days) : 5.2455 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.29E+003 Pa (62.2 mm Hg) Log Koa (Koawin est ): 2.620 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.62E-010 Octanol/air (Koa) model: 1.02E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.31E-008 Mackay model : 2.89E-008 Octanol/air (Koa) model: 8.19E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.2826 E-12 cm3/molecule-sec Half-Life = 0.871 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.450 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): 2.1E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 241.3 Log Koc: 2.382 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 = 1.559 (BCF = 36.24) log Kow used: 2.93 (estimated) Volatilization from Water: Henry LC: 0.0499 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.012 hours Half-Life from Model Lake : 93.27 hours (3.886 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.15 percent Total biodegradation: 0.03 percent Total sludge adsorption: 2.33 percent Total to Air: 92.79 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 19.5 20.9 1000 Water 64.6 360 1000 Soil 14.9 720 1000 Sediment 0.948 3.24e+003 0 Persistence Time: 95.4 hr
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