(2Z)-5-Methyl-2-hexene C7H14 structure – Flashcards
Flashcard maker : Isabel Padilla
| Molecular Formula | C7H14 |
| Average mass | 98.186 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 88.4±7.0 °C at 760 mmHg |
| Flash Point | -5.1±9.2 °C |
| Molar Refractivity | 34.5±0.3 cm3 |
| Polarizability | 13.7±0.5 10-24cm3 |
| Surface Tension | 20.9±3.0 dyne/cm |
| Molar Volume | 138.1±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: | 88.4±7.0 °C at 760 mmHg |
| Vapour Pressure: | 69.0±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 31.5±0.8 kJ/mol |
| Flash Point: | -5.1±9.2 °C |
| Index of Refraction: | 1.414 |
| Molar Refractivity: | 34.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.77 |
| ACD/LogD (pH 5.5): | 3.30 |
| ACD/BCF (pH 5.5): | 190.90 |
| ACD/KOC (pH 5.5): | 1493.52 |
| ACD/LogD (pH 7.4): | 3.30 |
| ACD/BCF (pH 7.4): | 190.90 |
| ACD/KOC (pH 7.4): | 1493.52 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 13.7±0.5 10-24cm3 |
| Surface Tension: | 20.9±3.0 dyne/cm |
| Molar Volume: | 138.1±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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 88.99 (Adapted Stein & Brown method) Melting Pt (deg C): -93.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 69.9 (Mean VP of Antoine & Grain methods) MP (exp database): -124.3 deg C BP (exp database): 88.1 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 35.91 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.62E-001 atm-m3/mole Group Method: 6.29E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.515E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: 1.361 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8092 Biowin2 (Non-Linear Model) : 0.9695 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2805 (days-weeks ) Biowin4 (Primary Survey Model) : 3.9751 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4324 Biowin6 (MITI Non-Linear Model): 0.5340 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0073 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.5432 BioHC Half-Life (days) : 3.4932 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 8.97E+003 Pa (67.3 mm Hg) Log Koa (Koawin est ): 2.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.34E-010 Octanol/air (Koa) model: 3.3E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.21E-008 Mackay model : 2.67E-008 Octanol/air (Koa) model: 2.64E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 60.4056 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 68.0056 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.887 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): 1.94E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 230.3 Log Koc: 2.362 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 = 1.988 (BCF = 97.22) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 0.562 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.012 hours Half-Life from Model Lake : 94.13 hours (3.922 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.56 percent Total biodegradation: 0.04 percent Total sludge adsorption: 6.77 percent Total to Air: 92.76 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.74 1.41 1000 Water 85.9 208 1000 Soil 8.82 416 1000 Sediment 2.54 1.87e+003 0 Persistence Time: 56.8 hr
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