(2E)-4-Methyl-2-heptene C8H16 structure – Flashcards
Flashcard maker : Kael Dunlap
Molecular Formula | C8H16 |
Average mass | 112.213 Da |
Density | 0.7±0.1 g/cm3 |
Boiling Point | 115.2±7.0 °C at 760 mmHg |
Flash Point | 11.9±9.2 °C |
Molar Refractivity | 39.1±0.3 cm3 |
Polarizability | 15.5±0.5 10-24cm3 |
Surface Tension | 22.1±3.0 dyne/cm |
Molar Volume | 154.6±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: | 115.2±7.0 °C at 760 mmHg |
Vapour Pressure: | 22.8±0.1 mmHg at 25°C |
Enthalpy of Vaporization: | 33.9±0.8 kJ/mol |
Flash Point: | 11.9±9.2 °C |
Index of Refraction: | 1.420 |
Molar Refractivity: | 39.1±0.3 cm3 |
#H bond acceptors: | 0 |
#H bond donors: | 0 |
#Freely Rotating Bonds: | 3 |
#Rule of 5 Violations: | 0 |
ACD/LogP: | 4.30 |
ACD/LogD (pH 5.5): | 3.73 |
ACD/BCF (pH 5.5): | 402.50 |
ACD/KOC (pH 5.5): | 2547.39 |
ACD/LogD (pH 7.4): | 3.73 |
ACD/BCF (pH 7.4): | 402.50 |
ACD/KOC (pH 7.4): | 2547.39 |
Polar Surface Area: | 0 Å2 |
Polarizability: | 15.5±0.5 10-24cm3 |
Surface Tension: | 22.1±3.0 dyne/cm |
Molar Volume: | 154.6±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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 112.98 (Adapted Stein & Brown method) Melting Pt (deg C): -80.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 25.2 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 12.35 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.46E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.013E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: 1.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6941 Biowin2 (Non-Linear Model) : 0.8046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9512 (weeks ) Biowin4 (Primary Survey Model) : 3.6858 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4401 Biowin6 (MITI Non-Linear Model): 0.5401 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3365 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.6096 BioHC Half-Life (days) : 4.0703 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3.17E+003 Pa (23.8 mm Hg) Log Koa (Koawin est ): 2.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.45E-010 Octanol/air (Koa) model: 7.69E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.41E-008 Mackay model : 7.56E-008 Octanol/air (Koa) model: 6.15E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.8186 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.4186 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.076 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.849 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 5.49E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 445 Log Koc: 2.648 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 = 2.366 (BCF = 232.2) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 0.746 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082 hours Half-Life from Model Lake : 100.6 hours (4.193 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.70 percent Total biodegradation: 0.06 percent Total sludge adsorption: 16.64 percent Total to Air: 82.99 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.98 1.4 1000 Water 75.6 360 1000 Soil 13.2 720 1000 Sediment 9.23 3.24e+003 0 Persistence Time: 81.1 hr
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