2,6,10,14-Tetramethylhexadecane C20H42 structure – Flashcards
Flashcard maker : Jacob Patel
Contents
| Molecular Formula | C20H42 |
| Average mass | 282.547 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 322.4±9.0 °C at 760 mmHg |
| Flash Point | 150.2±12.3 °C |
| Molar Refractivity | 94.5±0.3 cm3 |
| Polarizability | 37.5±0.5 10-24cm3 |
| Surface Tension | 26.5±3.0 dyne/cm |
| Molar Volume | 360.2±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 322.4±9.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 54.2±0.8 kJ/mol |
| Flash Point: | 150.2±12.3 °C |
| Index of Refraction: | 1.438 |
| Molar Refractivity: | 94.5±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 13 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 10.65 |
| ACD/LogD (pH 5.5): | 9.21 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 2452738.75 |
| ACD/LogD (pH 7.4): | 9.21 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 2452738.75 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 37.5±0.5 10-24cm3 |
| Surface Tension: | 26.5±3.0 dyne/cm |
| Molar Volume: | 360.2±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) = 9.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.41 (Adapted Stein & Brown method) Melting Pt (deg C): 22.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00333 (Modified Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.677e-005 log Kow used: 9.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1254e-006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.02E+001 atm-m3/mole Group Method: 4.45E+002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.383E+001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.87 (KowWin est) Log Kaw used: 3.567 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6130 Biowin2 (Non-Linear Model) : 0.2682 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5748 (weeks-months) Biowin4 (Primary Survey Model) : 3.4401 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1655 Biowin6 (MITI Non-Linear Model): 0.1653 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0449 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.7364 BioHC Half-Life (days) : 54.5033 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.444 Pa (0.00333 mm Hg) Log Koa (Koawin est ): 6.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.76E-006 Octanol/air (Koa) model: 4.93E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000244 Mackay model : 0.00054 Octanol/air (Koa) model: 3.95E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.0612 E-12 cm3/molecule-sec Half-Life = 0.410 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.925 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000392 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.457E+005 Log Koc: 5.649 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 = 0.500 (BCF = 3.162) log Kow used: 9.87 (estimated) Volatilization from Water: Henry LC: 90.2 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.715 hours Half-Life from Model Lake : 159.7 hours (6.653 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 95.13 percent Total biodegradation: 0.67 percent Total sludge adsorption: 87.11 percent Total to Air: 7.36 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.136 9.85 1000 Water 1.91 900 1000 Soil 27.7 1.8e+003 1000 Sediment 70.3 8.1e+003 0 Persistence Time: 3.09e+003 hr
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