Hexadecane C16H34 structure – Flashcards
Flashcard maker : Matilda Campbell
Contents
| Molecular Formula | C16H34 |
| Average mass | 226.441 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 286.6±3.0 °C at 760 mmHg |
| Flash Point | 135.0±0.0 °C |
| Molar Refractivity | 76.2±0.3 cm3 |
| Polarizability | 30.2±0.5 10-24cm3 |
| Surface Tension | 27.3±3.0 dyne/cm |
| Molar Volume | 292.6±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental 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: | 286.6±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 50.5±0.8 kJ/mol |
| Flash Point: | 135.0±0.0 °C |
| Index of Refraction: | 1.434 |
| Molar Refractivity: | 76.2±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 13 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 9.26 |
| ACD/LogD (pH 5.5): | 8.74 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 1346221.50 |
| ACD/LogD (pH 7.4): | 8.74 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 1346221.50 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 30.2±0.5 10-24cm3 |
| Surface Tension: | 27.3±3.0 dyne/cm |
| Molar Volume: | 292.6±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) = 8.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 277.08 (Adapted Stein & Brown method) Melting Pt (deg C): 22.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00696 (Modified Grain method) MP (exp database): 18.1 deg C BP (exp database): 286.8 deg C VP (exp database): 1.43E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.0009193 log Kow used: 8.20 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 0.0009 mg/L (25 deg C) Exper. Ref: SUTTON,C & CALDER,JA (1974) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.7516e-005 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: SUTTON,C & CALDER,JA (1974) 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: 5.35E+001 atm-m3/mole Exper Database: 4.73E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.256E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.20 (KowWin est) Log Kaw used: 1.286 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8566 Biowin2 (Non-Linear Model) : 0.9701 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2954 (days-weeks ) Biowin4 (Primary Survey Model) : 4.0592 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7311 Biowin6 (MITI Non-Linear Model): 0.8849 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4053 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.3361 BioHC Half-Life (days) : 21.6801 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.191 Pa (0.00143 mm Hg) Log Koa (Koawin est ): 6.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57E-005 Octanol/air (Koa) model: 2.01E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000568 Mackay model : 0.00126 Octanol/air (Koa) model: 0.000161 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.5888 E-12 cm3/molecule-sec Half-Life = 0.546 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.552 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000913 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.786E+004 Log Koc: 4.832 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 = 1.667 (BCF = 46.49) log Kow used: 8.20 (estimated) Volatilization from Water: Henry LC: 0.473 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.537 hours Half-Life from Model Lake : 143 hours (5.956 days) Removal In Wastewater Treatment: Total removal: 94.34 percent Total biodegradation: 0.75 percent Total sludge adsorption: 91.49 percent Total to Air: 2.10 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.646 10.3 1000 Water 5.71 208 1000 Soil 29.9 416 1000 Sediment 63.8 1.87e+003 0 Persistence Time: 670 hr
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