2-Methylundecane C12H26 structure – Flashcards
Flashcard maker : Marlon Riddle
Contents
| Molecular Formula | C12H26 |
| Average mass | 170.335 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 208.9±3.0 °C at 760 mmHg |
| Flash Point | 60.8±10.3 °C |
| Molar Refractivity | 57.6±0.3 cm3 |
| Polarizability | 22.8±0.5 10-24cm3 |
| Surface Tension | 24.9±3.0 dyne/cm |
| Molar Volume | 227.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Predicted Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 208.9±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.3±0.2 mmHg at 25°C |
| Enthalpy of Vaporization: | 42.7±0.8 kJ/mol |
| Flash Point: | 60.8±10.3 °C |
| Index of Refraction: | 1.421 |
| Molar Refractivity: | 57.6±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 8 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.95 |
| ACD/LogD (pH 5.5): | 6.18 |
| ACD/BCF (pH 5.5): | 29320.58 |
| ACD/KOC (pH 5.5): | 54851.28 |
| ACD/LogD (pH 7.4): | 6.18 |
| ACD/BCF (pH 7.4): | 29320.58 |
| ACD/KOC (pH 7.4): | 54851.28 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 22.8±0.5 10-24cm3 |
| Surface Tension: | 24.9±3.0 dyne/cm |
| Molar Volume: | 227.0±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) = 6.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 193.70 (Adapted Stein & Brown method) Melting Pt (deg C): -31.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.697 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.09742 log Kow used: 6.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.015515 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.35E+000 atm-m3/mole Group Method: 1.62E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.604E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.16 (KowWin est) Log Kaw used: 2.582 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7749 Biowin2 (Non-Linear Model) : 0.9194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1211 (weeks ) Biowin4 (Primary Survey Model) : 3.8710 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5513 Biowin6 (MITI Non-Linear Model): 0.7316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3217 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.0213 BioHC Half-Life (days) : 10.5030 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 85.2 Pa (0.639 mm Hg) Log Koa (Koawin est ): 3.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E-008 Octanol/air (Koa) model: 9.29E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.27E-006 Mackay model : 2.82E-006 Octanol/air (Koa) model: 7.43E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.9282 E-12 cm3/molecule-sec Half-Life = 0.768 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.215 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 2.04E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4915 Log Koc: 3.692 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 = 2.544 (BCF = 350) log Kow used: 6.16 (estimated) Volatilization from Water: Henry LC: 9.35 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.332 hours Half-Life from Model Lake : 124 hours (5.165 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 99.94 percent Total biodegradation: 0.18 percent Total sludge adsorption: 59.15 percent Total to Air: 40.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.15 18.4 1000 Water 8.39 360 1000 Soil 14.5 720 1000 Sediment 74.9 3.24e+003 0 Persistence Time: 632 hr
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