2,4,4-Trimethylhexane C9H20 structure – Flashcards
Flashcard maker : Julia Rush
Contents
| Molecular Formula | C9H20 |
| Average mass | 128.255 Da |
| Density | 0.7±0.1 g/cm3 |
| Boiling Point | 129.6±7.0 °C at 760 mmHg |
| Flash Point | 23.1±11.7 °C |
| Molar Refractivity | 43.7±0.3 cm3 |
| Polarizability | 17.3±0.5 10-24cm3 |
| Surface Tension | 21.6±3.0 dyne/cm |
| Molar Volume | 177.5±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.7±0.1 g/cm3 |
| Boiling Point: | 129.6±7.0 °C at 760 mmHg |
| Vapour Pressure: | 12.3±0.1 mmHg at 25°C |
| Enthalpy of Vaporization: | 35.2±0.8 kJ/mol |
| Flash Point: | 23.1±11.7 °C |
| Index of Refraction: | 1.407 |
| Molar Refractivity: | 43.7±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 3 |
| #Rule of 5 Violations: | 0 |
| ACD/LogP: | 4.99 |
| ACD/LogD (pH 5.5): | 3.99 |
| ACD/BCF (pH 5.5): | 636.54 |
| ACD/KOC (pH 5.5): | 3536.57 |
| ACD/LogD (pH 7.4): | 3.99 |
| ACD/BCF (pH 7.4): | 636.54 |
| ACD/KOC (pH 7.4): | 3536.57 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 17.3±0.5 10-24cm3 |
| Surface Tension: | 21.6±3.0 dyne/cm |
| Molar Volume: | 177.5±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) = 4.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 105.71 (Adapted Stein & Brown method) Melting Pt (deg C): -73.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 11.9 (Mean VP of Antoine & Grain methods) MP (exp database): -113.4 deg C BP (exp database): 130.7 deg C VP (exp database): 1.34E+01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.349 log Kow used: 4.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.00E+000 atm-m3/mole Group Method: 6.89E+000 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.997E-001 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.58 (KowWin est) Log Kaw used: 2.214 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.366 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5026 Biowin2 (Non-Linear Model) : 0.3692 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7036 (weeks-months) Biowin4 (Primary Survey Model) : 3.5092 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4484 Biowin6 (MITI Non-Linear Model): 0.5196 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0099 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1037 BioHC Half-Life (days) : 12.6957 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.79E+003 Pa (13.4 mm Hg) Log Koa (Koawin est ): 2.366 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.68E-009 Octanol/air (Koa) model: 5.7E-011 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.06E-008 Mackay model : 1.34E-007 Octanol/air (Koa) model: 4.56E-009 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.7845 E-12 cm3/molecule-sec Half-Life = 1.849 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.189 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 9.75E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 547.3 Log Koc: 2.738 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 = 2.824 (BCF = 666.9) log Kow used: 4.58 (estimated) Volatilization from Water: Henry LC: 4 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.156 hours Half-Life from Model Lake : 107.6 hours (4.482 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 36.09 percent Total to Air: 63.75 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 17.6 44.4 1000 Water 41.1 900 1000 Soil 4.38 1.8e+003 1000 Sediment 36.9 8.1e+003 0 Persistence Time: 189 hr
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