Decylbenzene C16H26 structure – Flashcards
Flashcard maker : Daphne Armenta
Contents
| Molecular Formula | C16H26 |
| Average mass | 218.378 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 299.5±3.0 °C at 760 mmHg |
| Flash Point | 126.8±4.9 °C |
| Molar Refractivity | 72.9±0.3 cm3 |
| Polarizability | 28.9±0.5 10-24cm3 |
| Surface Tension | 31.4±3.0 dyne/cm |
| Molar Volume | 254.3±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Predicted – Mcule
- Experimental Physico-chemical Properties
- Miscellaneous
- Gas Chromatography
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 299.5±3.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 51.8±0.8 kJ/mol |
| Flash Point: | 126.8±4.9 °C |
| Index of Refraction: | 1.485 |
| Molar Refractivity: | 72.9±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 9 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 7.46 |
| ACD/LogD (pH 5.5): | 7.47 |
| ACD/BCF (pH 5.5): | 281605.88 |
| ACD/KOC (pH 5.5): | 276966.75 |
| ACD/LogD (pH 7.4): | 7.47 |
| ACD/BCF (pH 7.4): | 281605.88 |
| ACD/KOC (pH 7.4): | 276966.75 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 28.9±0.5 10-24cm3 |
| Surface Tension: | 31.4±3.0 dyne/cm |
| Molar Volume: | 254.3±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) = 6.96 Log Kow (Exper. database match) = 7.35 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 296.45 (Adapted Stein & Brown method) Melting Pt (deg C): 32.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00217 (Modified Grain method) MP (exp database): -14.4 deg C BP (exp database): 298 deg C VP (exp database): 1.28E-03 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.01856 log Kow used: 7.35 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 0.0024 mg/L (25 deg C) Exper. Ref: KROP,HB ET AL. (1997) Water Sol (Exper. database match) = 0.01 mg/L ( deg C) Exper. Ref: HEDOC Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016396 mg/L Wat Sol (Exper. database match) = 0.00 Exper. Ref: KROP,HB ET AL. (1997) Wat Sol (Exper. database match) = 0.01 Exper. Ref: HEDOC ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.61E-002 atm-m3/mole Group Method: 1.41E-001 atm-m3/mole Exper Database: 1.53E-01 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.360E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.35 (exp database) Log Kaw used: 0.796 (exp database) Log Koa (KOAWIN v1.10 estimate): 6.554 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9348 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9621 (weeks ) Biowin4 (Primary Survey Model) : 3.7381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4436 Biowin6 (MITI Non-Linear Model): 0.5381 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2659 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 1.2275 BioHC Half-Life (days) : 16.8836 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.171 Pa (0.00128 mm Hg) Log Koa (Koawin est ): 6.554 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.76E-005 Octanol/air (Koa) model: 8.79E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000635 Mackay model : 0.0014 Octanol/air (Koa) model: 7.03E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2013 E-12 cm3/molecule-sec Half-Life = 0.622 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.462 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00102 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.934E+004 Log Koc: 4.841 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 = 2.831 (BCF = 676.9) log Kow used: 7.35 (expkow database) Volatilization from Water: Henry LC: 0.153 atm-m3/mole (Henry experimental database) Half-Life from Model River: 1.514 hours Half-Life from Model Lake : 140.4 hours (5.851 days) Removal In Wastewater Treatment: Total removal: 94.63 percent Total biodegradation: 0.71 percent Total sludge adsorption: 89.42 percent Total to Air: 4.50 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.503 14.9 1000 Water 3.92 360 1000 Soil 28.7 720 1000 Sediment 66.9 3.24e+003 0 Persistence Time: 1.2e+003 hr
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