5-sec-Butylnonane C13H28 structure – Flashcards
Flashcard maker : Kolby Cobb
| Molecular Formula | C13H28 |
| Average mass | 184.361 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 216.3±7.0 °C at 760 mmHg |
| Flash Point | 149.0±7.9 °C |
| Molar Refractivity | 62.2±0.3 cm3 |
| Polarizability | 24.7±0.5 10-24cm3 |
| Surface Tension | 24.8±3.0 dyne/cm |
| Molar Volume | 243.9±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: | 216.3±7.0 °C at 760 mmHg |
| Vapour Pressure: | 0.2±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 43.4±0.8 kJ/mol |
| Flash Point: | 149.0±7.9 °C |
| Index of Refraction: | 1.424 |
| Molar Refractivity: | 62.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.30 |
| ACD/LogD (pH 5.5): | 6.18 |
| ACD/BCF (pH 5.5): | 29025.01 |
| ACD/KOC (pH 5.5): | 54454.88 |
| ACD/LogD (pH 7.4): | 6.18 |
| ACD/BCF (pH 7.4): | 29025.01 |
| ACD/KOC (pH 7.4): | 54454.88 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 24.7±0.5 10-24cm3 |
| Surface Tension: | 24.8±3.0 dyne/cm |
| Molar Volume: | 243.9±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) = 6.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.65 (Adapted Stein & Brown method) Melting Pt (deg C): -31.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.478 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03667 log Kow used: 6.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0081725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E+001 atm-m3/mole Group Method: 2.74E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.162E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.58 (KowWin est) Log Kaw used: 2.705 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.875 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8766 Biowin2 (Non-Linear Model) : 0.9833 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3884 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1199 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4099 Biowin6 (MITI Non-Linear Model): 0.5219 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2674 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.1490 BioHC Half-Life (days) : 14.0933 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 58.7 Pa (0.44 mm Hg) Log Koa (Koawin est ): 3.875 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.11E-008 Octanol/air (Koa) model: 1.84E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.85E-006 Mackay model : 4.09E-006 Octanol/air (Koa) model: 1.47E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.3129 E-12 cm3/molecule-sec Half-Life = 0.656 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.868 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.97E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8919 Log Koc: 3.950 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 = 2.866 (BCF = 733.8) log Kow used: 6.58 (estimated) Volatilization from Water: Henry LC: 12.4 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.386 hours Half-Life from Model Lake : 129 hours (5.374 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.89 percent Total biodegradation: 0.18 percent Total sludge adsorption: 60.05 percent Total to Air: 39.66 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.93 15.7 1000 Water 8.31 208 1000 Soil 22.6 416 1000 Sediment 67.2 1.87e+003 0 Persistence Time: 490 hr
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