4-Methyltetrahydro-2H-pyran C6H12O structure – Flashcards
Flashcard maker : Clarence Louder
| Molecular Formula | C6H12O |
| Average mass | 100.159 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 107.3±8.0 °C at 760 mmHg |
| Flash Point | 11.0±15.3 °C |
| Molar Refractivity | 29.4±0.3 cm3 |
| Polarizability | 11.6±0.5 10-24cm3 |
| Surface Tension | 25.6±3.0 dyne/cm |
| Molar Volume | 117.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 107.3±8.0 °C at 760 mmHg |
| Vapour Pressure: | 31.8±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 33.2±3.0 kJ/mol |
| Flash Point: | 11.0±15.3 °C |
| Index of Refraction: | 1.414 |
| Molar Refractivity: | 29.4±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 0 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.38 |
| ACD/LogD (pH 5.5): | 1.33 |
| ACD/BCF (pH 5.5): | 6.03 |
| ACD/KOC (pH 5.5): | 125.86 |
| ACD/LogD (pH 7.4): | 1.33 |
| ACD/BCF (pH 7.4): | 6.03 |
| ACD/KOC (pH 7.4): | 125.86 |
| Polar Surface Area: | 9 Å2 |
| Polarizability: | 11.6±0.5 10-24cm3 |
| Surface Tension: | 25.6±3.0 dyne/cm |
| Molar Volume: | 117.5±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) = 1.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 113.21 (Adapted Stein & Brown method) Melting Pt (deg C): -64.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 25 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3101 log Kow used: 1.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22459 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-004 atm-m3/mole Group Method: 2.50E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.062E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.85 (KowWin est) Log Kaw used: -2.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3525 Biowin2 (Non-Linear Model) : 0.1367 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9692 (weeks ) Biowin4 (Primary Survey Model) : 3.6935 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5074 Biowin6 (MITI Non-Linear Model): 0.5898 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0587 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): 3.13E+003 Pa (23.5 mm Hg) Log Koa (Koawin est ): 4.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E-010 Octanol/air (Koa) model: 2.85E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.46E-008 Mackay model : 7.66E-008 Octanol/air (Koa) model: 2.28E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.1596 E-12 cm3/molecule-sec Half-Life = 0.425 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.101 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.56E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 14.58 Log Koc: 1.164 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 = 0.721 (BCF = 5.261) log Kow used: 1.85 (estimated) Volatilization from Water: Henry LC: 0.000149 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.954 hours Half-Life from Model Lake : 138 hours (5.748 days) Removal In Wastewater Treatment: Total removal: 8.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 percent Total to Air: 6.88 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.45 10.2 1000 Water 34.6 360 1000 Soil 62.8 720 1000 Sediment 0.105 3.24e+003 0 Persistence Time: 284 hr
Click to predict properties on the Chemicalize site
