(Z)-3-Methyl-2-pentene C6H12 structure – Flashcards
Flashcard maker : Darren Farr
Contents
| Molecular Formula | C6H12 |
| Average mass | 84.160 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 64.6±7.0 °C at 760 mmHg |
| Flash Point | -6.7±0.0 °C |
| Molar Refractivity | 29.7±0.3 cm3 |
| Polarizability | 11.8±0.5 10-24cm3 |
| Surface Tension | 19.5±3.0 dyne/cm |
| Molar Volume | 121.0±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: | 0.7±0.1 g/cm3 |
| Boiling Point: | 64.6±7.0 °C at 760 mmHg |
| Vapour Pressure: | 175.6±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 29.4±0.8 kJ/mol |
| Flash Point: | -6.7±0.0 °C |
| Index of Refraction: | 1.406 |
| Molar Refractivity: | 29.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.45 |
| ACD/LogD (pH 5.5): | 2.88 |
| ACD/BCF (pH 5.5): | 90.91 |
| ACD/KOC (pH 5.5): | 878.16 |
| ACD/LogD (pH 7.4): | 2.88 |
| ACD/BCF (pH 7.4): | 90.91 |
| ACD/KOC (pH 7.4): | 878.16 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 11.8±0.5 10-24cm3 |
| Surface Tension: | 19.5±3.0 dyne/cm |
| Molar Volume: | 121.0±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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 72.41 (Adapted Stein & Brown method) Melting Pt (deg C): -103.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 156 (Mean VP of Antoine & Grain methods) MP (exp database): -134.8 deg C BP (exp database): 67.7 deg C VP (exp database): 1.57E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 79.26 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 123.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.00E-001 atm-m3/mole Group Method: 3.88E-001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.180E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: 1.311 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7075 Biowin2 (Non-Linear Model) : 0.8598 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0132 (weeks ) Biowin4 (Primary Survey Model) : 3.7263 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5186 Biowin6 (MITI Non-Linear Model): 0.6485 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5498 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.2589 BioHC Half-Life (days) : 1.8150 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.09E+004 Pa (157 mm Hg) Log Koa (Koawin est ): 1.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E-010 Octanol/air (Koa) model: 1.62E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.18E-009 Mackay model : 1.15E-008 Octanol/air (Koa) model: 1.29E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.2733 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.454 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 8.32E-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 = 1.709 (BCF = 51.23) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 0.5 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9372 hours (56.23 min) Half-Life from Model Lake : 87.15 hours (3.631 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.49 percent Total biodegradation: 0.03 percent Total sludge adsorption: 3.29 percent Total to Air: 96.18 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.884 0.5 1000 Water 92.8 360 1000 Soil 4.33 720 1000 Sediment 1.98 3.24e+003 0 Persistence Time: 66.2 hr
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