3-Methylpentadecane C16H34 structure – Flashcards
Flashcard maker : Kael Dunlap
Contents
| Molecular Formula | C16H34 |
| Average mass | 226.441 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 282.7±7.0 °C at 760 mmHg |
| Flash Point | 98.2±11.4 °C |
| Molar Refractivity | 76.1±0.3 cm3 |
| Polarizability | 30.2±0.5 10-24cm3 |
| Surface Tension | 26.7±3.0 dyne/cm |
| Molar Volume | 293.0±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: | 0.8±0.1 g/cm3 |
| Boiling Point: | 282.7±7.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.1±0.8 kJ/mol |
| Flash Point: | 98.2±11.4 °C |
| Index of Refraction: | 1.433 |
| Molar Refractivity: | 76.1±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 12 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 9.07 |
| ACD/LogD (pH 5.5): | 8.52 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 1027963.44 |
| ACD/LogD (pH 7.4): | 8.52 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 1027963.44 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 30.2±0.5 10-24cm3 |
| Surface Tension: | 26.7±3.0 dyne/cm |
| Molar Volume: | 293.0±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) = 8.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 267.25 (Adapted Stein & Brown method) Melting Pt (deg C): 12.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0182 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.001062 log Kow used: 8.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00014667 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E+001 atm-m3/mole Group Method: 6.43E+001 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.106E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.13 (KowWin est) Log Kaw used: 3.074 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7482 Biowin2 (Non-Linear Model) : 0.8371 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9971 (weeks ) Biowin4 (Primary Survey Model) : 3.7901 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5820 Biowin6 (MITI Non-Linear Model): 0.7504 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4257 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2869 BioHC Half-Life (days) : 19.3605 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.47 Pa (0.0185 mm Hg) Log Koa (Koawin est ): 5.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.22E-006 Octanol/air (Koa) model: 2.79E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.39E-005 Mackay model : 9.73E-005 Octanol/air (Koa) model: 2.23E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.8650 E-12 cm3/molecule-sec Half-Life = 0.538 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.461 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 7.06E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.959E+004 Log Koc: 4.775 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 = 1.768 (BCF = 58.62) log Kow used: 8.13 (estimated) Volatilization from Water: Henry LC: 29 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.536 hours Half-Life from Model Lake : 142.9 hours (5.956 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 98.80 percent Total biodegradation: 0.30 percent Total sludge adsorption: 66.57 percent Total to Air: 31.94 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.472 12.9 1000 Water 3.85 360 1000 Soil 26.3 720 1000 Sediment 69.4 3.24e+003 0 Persistence Time: 1.21e+003 hr
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