neohexene C6H12 structure – Flashcards
Flashcard maker : Ashlynn Thompson
Contents
| Molecular Formula | C6H12 |
| Average mass | 84.160 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 41.2±0.0 °C at 760 mmHg |
| Flash Point | -28.9±0.0 °C |
| Molar Refractivity | 29.5±0.3 cm3 |
| Polarizability | 11.7±0.5 10-24cm3 |
| Surface Tension | 18.6±3.0 dyne/cm |
| Molar Volume | 122.7±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- 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: | 41.2±0.0 °C at 760 mmHg |
| Vapour Pressure: | 422.3±0.0 mmHg at 25°C |
| Enthalpy of Vaporization: | 27.4±0.8 kJ/mol |
| Flash Point: | -28.9±0.0 °C |
| Index of Refraction: | 1.397 |
| Molar Refractivity: | 29.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 3.07 |
| ACD/LogD (pH 5.5): | 2.88 |
| ACD/BCF (pH 5.5): | 90.34 |
| ACD/KOC (pH 5.5): | 874.24 |
| ACD/LogD (pH 7.4): | 2.88 |
| ACD/BCF (pH 7.4): | 90.34 |
| ACD/KOC (pH 7.4): | 874.24 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 11.7±0.5 10-24cm3 |
| Surface Tension: | 18.6±3.0 dyne/cm |
| Molar Volume: | 122.7±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) = 3.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 44.09 (Adapted Stein & Brown method) Melting Pt (deg C): -101.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 424 (Mean VP of Antoine & Grain methods) MP (exp database): -115.2 deg C BP (exp database): 41.2 deg C VP (exp database): 4.31E+02 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 94.37 log Kow used: 3.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.548 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.59E-001 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.975E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.04 (KowWin est) Log Kaw used: 1.167 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 1.873 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5235 Biowin2 (Non-Linear Model) : 0.5226 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8011 (weeks ) Biowin4 (Primary Survey Model) : 3.5729 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5492 Biowin6 (MITI Non-Linear Model): 0.6545 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0426 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 0.8537 BioHC Half-Life (days) : 7.1403 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 5.75E+004 Pa (431 mm Hg) Log Koa (Koawin est ): 1.873 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E-011 Octanol/air (Koa) model: 1.83E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.89E-009 Mackay model : 4.18E-009 Octanol/air (Koa) model: 1.47E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.8018 E-12 cm3/molecule-sec Half-Life = 0.399 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.789 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 3.03E-009 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.63 Log Koc: 1.985 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 = 1.641 (BCF = 43.77) log Kow used: 3.04 (estimated) Volatilization from Water: Henry LC: 0.359 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 0.9376 hours (56.26 min) Half-Life from Model Lake : 87.15 hours (3.631 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.30 percent Total biodegradation: 0.02 percent Total sludge adsorption: 2.75 percent Total to Air: 96.52 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 12 8.52 1000 Water 82.3 360 1000 Soil 4.24 720 1000 Sediment 1.48 3.24e+003 0 Persistence Time: 74.7 hr
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