3,3-Dimethylbutan-2-ol C6H14O structure – Flashcards
Flashcard maker : Sarah Adrian
Contents
| Molecular Formula | C6H14O |
| Average mass | 102.175 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 117.8±8.0 °C at 760 mmHg |
| Flash Point | 28.9±0.0 °C |
| Molar Refractivity | 31.3±0.3 cm3 |
| Polarizability | 12.4±0.5 10-24cm3 |
| Surface Tension | 24.8±3.0 dyne/cm |
| Molar Volume | 125.5±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: | 117.8±8.0 °C at 760 mmHg |
| Vapour Pressure: | 8.5±0.4 mmHg at 25°C |
| Enthalpy of Vaporization: | 41.5±6.0 kJ/mol |
| Flash Point: | 28.9±0.0 °C |
| Index of Refraction: | 1.413 |
| Molar Refractivity: | 31.3±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 1 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 1.39 |
| ACD/LogD (pH 5.5): | 1.36 |
| ACD/BCF (pH 5.5): | 6.41 |
| ACD/KOC (pH 5.5): | 131.52 |
| ACD/LogD (pH 7.4): | 1.36 |
| ACD/BCF (pH 7.4): | 6.41 |
| ACD/KOC (pH 7.4): | 131.52 |
| Polar Surface Area: | 20 Å2 |
| Polarizability: | 12.4±0.5 10-24cm3 |
| Surface Tension: | 24.8±3.0 dyne/cm |
| Molar Volume: | 125.5±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) = 1.64 Log Kow (Exper. database match) = 1.48 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 115.66 (Adapted Stein & Brown method) Melting Pt (deg C): -56.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.84 (Mean VP of Antoine & Grain methods) MP (exp database): 5.6 deg C BP (exp database): 120.4 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.03e+004 log Kow used: 1.48 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 2.43e+004 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol (Exper. database match) = 2.43e+004 mg/L (25 deg C) Exper. Ref: BEILSTEIN Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29435 mg/L Wat Sol (Exper. database match) = 24300.00 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Wat Sol (Exper. database match) = 24300.00 Exper. Ref: BEILSTEIN 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: 3.88E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.530E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (exp database) Log Kaw used: -3.143 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6737 Biowin2 (Non-Linear Model) : 0.7216 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9212 (weeks ) Biowin4 (Primary Survey Model) : 3.6763 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5879 Biowin6 (MITI Non-Linear Model): 0.7225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1505 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): 839 Pa (6.29 mm Hg) Log Koa (Koawin est ): 4.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.58E-009 Octanol/air (Koa) model: 1.03E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.29E-007 Mackay model : 2.86E-007 Octanol/air (Koa) model: 8.24E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1608 E-12 cm3/molecule-sec Half-Life = 1.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.011 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.08E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.67 Log Koc: 0.669 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 = 0.440 (BCF = 2.752) log Kow used: 1.48 (expkow database) Volatilization from Water: Henry LC: 1.76E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 34.66 hours (1.444 days) Half-Life from Model Lake : 462.8 hours (19.29 days) Removal In Wastewater Treatment: Total removal: 2.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 percent Total to Air: 0.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.13 28 1000 Water 38.2 360 1000 Soil 58.6 720 1000 Sediment 0.0899 3.24e+003 0 Persistence Time: 361 hr
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