Hex-2-en-1-ol C6H12O structure – Flashcards
Flashcard maker : Malcolm Bright
Contents
| Molecular Formula | C6H12O |
| Average mass | 100.159 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 159.6±8.0 °C at 760 mmHg |
| Flash Point | 61.7±0.0 °C |
| Molar Refractivity | 31.4±0.3 cm3 |
| Polarizability | 12.5±0.5 10-24cm3 |
| Surface Tension | 28.7±3.0 dyne/cm |
| Molar Volume | 118.7±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: | 159.6±8.0 °C at 760 mmHg |
| Vapour Pressure: | 0.9±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 46.1±6.0 kJ/mol |
| Flash Point: | 61.7±0.0 °C |
| Index of Refraction: | 1.443 |
| Molar Refractivity: | 31.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.75 |
| ACD/LogD (pH 5.5): | 1.46 |
| ACD/BCF (pH 5.5): | 7.60 |
| ACD/KOC (pH 5.5): | 148.62 |
| ACD/LogD (pH 7.4): | 1.46 |
| ACD/BCF (pH 7.4): | 7.60 |
| ACD/KOC (pH 7.4): | 148.62 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 12.5±0.5 10-24cm3 |
| Surface Tension: | 28.7±3.0 dyne/cm |
| Molar Volume: | 118.7±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) = 1.61 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 165.73 (Adapted Stein & Brown method) Melting Pt (deg C): -38.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.911 (Mean VP of Antoine & Grain methods) BP (exp database): 157 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.6e+004 log Kow used: 1.61 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15475 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.55E-005 atm-m3/mole Group Method: 1.17E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.504E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.61 (KowWin est) Log Kaw used: -3.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9670 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.4361 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1017 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7363 Biowin6 (MITI Non-Linear Model): 0.8811 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5025 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 109 Pa (0.814 mm Hg) Log Koa (Koawin est ): 4.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-008 Octanol/air (Koa) model: 1.58E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.98E-007 Mackay model : 2.21E-006 Octanol/air (Koa) model: 1.26E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.2739 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.8739 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.061 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.837 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): 1.6E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.311 Log Koc: 0.920 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 = 0.538 (BCF = 3.454) log Kow used: 1.61 (estimated) Volatilization from Water: Henry LC: 1.55E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 38.82 hours (1.618 days) Half-Life from Model Lake : 507.5 hours (21.14 days) Removal In Wastewater Treatment: Total removal: 2.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 percent Total to Air: 0.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.305 1.4 1000 Water 36 208 1000 Soil 63.6 416 1000 Sediment 0.0847 1.87e+003 0 Persistence Time: 240 hr
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