2,2,6-Trimethyloctane C11H24 structure – Flashcards
Flashcard maker : Lesly Lloyd
| Molecular Formula | C11H24 |
| Average mass | 156.308 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 172.3±7.0 °C at 760 mmHg |
| Flash Point | 52.7±11.7 °C |
| Molar Refractivity | 52.9±0.3 cm3 |
| Polarizability | 21.0±0.5 10-24cm3 |
| Surface Tension | 23.2±3.0 dyne/cm |
| Molar Volume | 210.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 172.3±7.0 °C at 760 mmHg |
| Vapour Pressure: | 1.8±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 39.2±0.8 kJ/mol |
| Flash Point: | 52.7±11.7 °C |
| Index of Refraction: | 1.417 |
| Molar Refractivity: | 52.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 5 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.05 |
| ACD/LogD (pH 5.5): | 5.69 |
| ACD/BCF (pH 5.5): | 12409.01 |
| ACD/KOC (pH 5.5): | 29640.51 |
| ACD/LogD (pH 7.4): | 5.69 |
| ACD/BCF (pH 7.4): | 12409.01 |
| ACD/KOC (pH 7.4): | 29640.51 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.0±0.5 10-24cm3 |
| Surface Tension: | 23.2±3.0 dyne/cm |
| Molar Volume: | 210.5±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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 151.52 (Adapted Stein & Brown method) Melting Pt (deg C): -48.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3696 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12068 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.04E+000 atm-m3/mole Group Method: 1.38E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.671E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: 2.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.101 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4892 Biowin2 (Non-Linear Model) : 0.2821 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6416 (weeks-months) Biowin4 (Primary Survey Model) : 3.4688 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4638 Biowin6 (MITI Non-Linear Model): 0.5318 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0421 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2365 BioHC Half-Life (days) : 17.2369 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 588 Pa (4.41 mm Hg) Log Koa (Koawin est ): 3.101 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.1E-009 Octanol/air (Koa) model: 3.1E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.84E-007 Mackay model : 4.08E-007 Octanol/air (Koa) model: 2.48E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.1594 E-12 cm3/molecule-sec Half-Life = 1.168 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.013 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.96E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1811 Log Koc: 3.258 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 = 3.580 (BCF = 3805) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 7.04 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.276 hours Half-Life from Model Lake : 118.8 hours (4.948 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.97 percent Total biodegradation: 0.17 percent Total sludge adsorption: 56.11 percent Total to Air: 43.69 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 3.48 28 1000 Water 11.1 900 1000 Soil 6.08 1.8e+003 1000 Sediment 79.4 8.1e+003 0 Persistence Time: 662 hr
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