2,4,6-Trimethyloctane C11H24 structure – Flashcards
Flashcard maker : Sienna Rogers
| Molecular Formula | C11H24 |
| Average mass | 156.308 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 172.2±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 | 22.9±3.0 dyne/cm |
| Molar Volume | 211.2±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: | 172.2±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: | 1.415 |
| 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): | 5.56 |
| ACD/BCF (pH 5.5): | 9897.56 |
| ACD/KOC (pH 5.5): | 25210.90 |
| ACD/LogD (pH 7.4): | 5.56 |
| ACD/BCF (pH 7.4): | 9897.56 |
| ACD/KOC (pH 7.4): | 25210.90 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 21.0±0.5 10-24cm3 |
| Surface Tension: | 22.9±3.0 dyne/cm |
| Molar Volume: | 211.2±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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 146.96 (Adapted Stein & Brown method) Melting Pt (deg C): -66.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.87 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3966 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1377 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: 1.65E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.044E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: 2.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6731 Biowin2 (Non-Linear Model) : 0.6876 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8537 (weeks ) Biowin4 (Primary Survey Model) : 3.6222 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2454 Biowin6 (MITI Non-Linear Model): 0.2889 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0186 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0775 BioHC Half-Life (days) : 11.9540 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 720 Pa (5.4 mm Hg) Log Koa (Koawin est ): 3.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.17E-009 Octanol/air (Koa) model: 2.82E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.5E-007 Mackay model : 3.33E-007 Octanol/air (Koa) model: 2.26E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.0676 E-12 cm3/molecule-sec Half-Life = 0.819 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.822 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.42E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2055 Log Koc: 3.313 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 = 3.553 (BCF = 3570) log Kow used: 5.52 (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: 55.75 percent Total to Air: 44.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 5.53 19.6 1000 Water 19.3 360 1000 Soil 11.5 720 1000 Sediment 63.6 3.24e+003 0 Persistence Time: 300 hr
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