2,2,4,4-Tetramethyl-3-pentanone C9H18O structure – Flashcards
Flashcard maker : Adam Howard
Contents
| Molecular Formula | C9H18O |
| Average mass | 142.239 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 152.2±8.0 °C at 760 mmHg |
| Flash Point | 32.8±0.0 °C |
| Molar Refractivity | 43.7±0.3 cm3 |
| Polarizability | 17.3±0.5 10-24cm3 |
| Surface Tension | 23.9±3.0 dyne/cm |
| Molar Volume | 174.3±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: | 152.2±8.0 °C at 760 mmHg |
| Vapour Pressure: | 3.5±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 38.9±3.0 kJ/mol |
| Flash Point: | 32.8±0.0 °C |
| Index of Refraction: | 1.416 |
| Molar Refractivity: | 43.7±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 2 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 2.30 |
| ACD/LogD (pH 5.5): | 2.77 |
| ACD/BCF (pH 5.5): | 74.89 |
| ACD/KOC (pH 5.5): | 764.38 |
| ACD/LogD (pH 7.4): | 2.77 |
| ACD/BCF (pH 7.4): | 74.89 |
| ACD/KOC (pH 7.4): | 764.38 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 17.3±0.5 10-24cm3 |
| Surface Tension: | 23.9±3.0 dyne/cm |
| Molar Volume: | 174.3±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) = 2.49 Log Kow (Exper. database match) = 3.00 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 141.68 (Adapted Stein & Brown method) Melting Pt (deg C): -29.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.7 (Mean VP of Antoine & Grain methods) MP (exp database): -25.2 deg C BP (exp database): 152 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 224.6 log Kow used: 3.00 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2380.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.916E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (exp database) Log Kaw used: -1.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.955 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3188 Biowin2 (Non-Linear Model) : 0.0516 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4381 (weeks-months) Biowin4 (Primary Survey Model) : 3.3134 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5444 Biowin6 (MITI Non-Linear Model): 0.5417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7017 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 575 Pa (4.31 mm Hg) Log Koa (Koawin est ): 4.955 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E-009 Octanol/air (Koa) model: 2.21E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.89E-007 Mackay model : 4.18E-007 Octanol/air (Koa) model: 1.77E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1824 E-12 cm3/molecule-sec Half-Life = 3.361 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.332 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.03E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 38.46 Log Koc: 1.585 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 = 1.610 (BCF = 40.74) log Kow used: 3.00 (expkow database) Volatilization from Water: Henry LC: 0.000271 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.794 hours Half-Life from Model Lake : 141.4 hours (5.891 days) Removal In Wastewater Treatment: Total removal: 16.13 percent Total biodegradation: 0.11 percent Total sludge adsorption: 5.21 percent Total to Air: 10.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.76 80.7 1000 Water 14.7 900 1000 Soil 81.2 1.8e+003 1000 Sediment 0.334 8.1e+003 0 Persistence Time: 786 hr
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