2-Methyl-2-pentanol C6H14O structure – Flashcards
Flashcard maker : Patrick Marsh
Contents
| Molecular Formula | C6H14O |
| Average mass | 102.175 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 121.4±0.0 °C at 760 mmHg |
| Flash Point | 21.1±0.0 °C |
| Molar Refractivity | 31.3±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 26.0±3.0 dyne/cm |
| Molar Volume | 125.1±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 121.4±0.0 °C at 760 mmHg |
| Vapour Pressure: | 7.0±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.6±0.0 kJ/mol |
| Flash Point: | 21.1±0.0 °C |
| Index of Refraction: | 1.415 |
| Molar Refractivity: | 31.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.57 |
| ACD/LogD (pH 5.5): | 1.51 |
| ACD/BCF (pH 5.5): | 8.33 |
| ACD/KOC (pH 5.5): | 158.75 |
| ACD/LogD (pH 7.4): | 1.51 |
| ACD/BCF (pH 7.4): | 8.33 |
| ACD/KOC (pH 7.4): | 158.75 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 26.0±3.0 dyne/cm |
| Molar Volume: | 125.1±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) = 1.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 118.84 (Adapted Stein & Brown method) Melting Pt (deg C): -48.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.59 (Mean VP of Antoine & Grain methods) MP (exp database): -103 deg C BP (exp database): 121.1 deg C VP (exp database): 8.60E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.286e+004 log Kow used: 1.71 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 3.24e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17564 mg/L Wat Sol (Exper. database match) = 32400.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.76E-005 atm-m3/mole Group Method: 2.08E-005 atm-m3/mole Exper Database: 3.57E-05 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.890E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.71 (KowWin est) Log Kaw used: -2.836 (exp database) Log Koa (KOAWIN v1.10 estimate): 4.546 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5150 Biowin2 (Non-Linear Model) : 0.4587 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7613 (weeks ) Biowin4 (Primary Survey Model) : 3.5469 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5758 Biowin6 (MITI Non-Linear Model): 0.7093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3151 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): 1.15E+003 Pa (8.6 mm Hg) Log Koa (Koawin est ): 4.546 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.62E-009 Octanol/air (Koa) model: 8.63E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.45E-008 Mackay model : 2.09E-007 Octanol/air (Koa) model: 6.9E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8552 E-12 cm3/molecule-sec Half-Life = 1.560 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.723 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.52E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.391 Log Koc: 0.732 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 = 0.618 (BCF = 4.153) log Kow used: 1.71 (estimated) Volatilization from Water: Henry LC: 3.57E-005 atm-m3/mole (Henry experimental database) Half-Life from Model River: 17.61 hours Half-Life from Model Lake : 276.9 hours (11.54 days) Removal In Wastewater Treatment: Total removal: 3.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 percent Total to Air: 1.90 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.06 37.4 1000 Water 34.8 360 1000 Soil 61 720 1000 Sediment 0.0944 3.24e+003 0 Persistence Time: 362 hr
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