3,7,11,15,19,23-Hexamethylpentacosane C31H64 structure – Flashcards
Flashcard maker : Kenneth Wheeler
| Molecular Formula | C31H64 |
| Average mass | 436.840 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 489.5±12.0 °C at 760 mmHg |
| Flash Point | 244.6±13.1 °C |
| Molar Refractivity | 145.4±0.3 cm3 |
| Polarizability | 57.6±0.5 10-24cm3 |
| Surface Tension | 28.2±3.0 dyne/cm |
| Molar Volume | 542.5±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 489.5±12.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.6 mmHg at 25°C |
| Enthalpy of Vaporization: | 72.7±0.8 kJ/mol |
| Flash Point: | 244.6±13.1 °C |
| Index of Refraction: | 1.449 |
| Molar Refractivity: | 145.4±0.3 cm3 |
| #H bond acceptors: | 0 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 22 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 16.12 |
| ACD/LogD (pH 5.5): | 13.91 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 10000000.00 |
| ACD/LogD (pH 7.4): | 13.91 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 10000000.00 |
| Polar Surface Area: | 0 Å2 |
| Polarizability: | 57.6±0.5 10-24cm3 |
| Surface Tension: | 28.2±3.0 dyne/cm |
| Molar Volume: | 542.5±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) = 15.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.09 (Adapted Stein & Brown method) Melting Pt (deg C): 85.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.78E-006 (Modified Grain method) Subcooled liquid VP: 6.73E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.349e-011 log Kow used: 15.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3686e-007 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E+003 atm-m3/mole Group Method: 2.87E+004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.612E+004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 15.12 (KowWin est) Log Kaw used: 4.921 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.199 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5396 Biowin2 (Non-Linear Model) : 0.0394 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2338 (months ) Biowin4 (Primary Survey Model) : 3.2175 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0482 Biowin6 (MITI Non-Linear Model): 0.0381 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3538 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): LOG BioHC Half-Life (days) : 2.5894 BioHC Half-Life (days) : 388.5414 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000897 Pa (6.73E-006 mm Hg) Log Koa (Koawin est ): 10.199 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00334 Octanol/air (Koa) model: 0.00388 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.108 Mackay model : 0.211 Octanol/air (Koa) model: 0.237 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 42.4418 E-12 cm3/molecule-sec Half-Life = 0.252 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.024 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.159 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.025E+008 Log Koc: 8.481 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 = 0.500 (BCF = 3.162) log Kow used: 15.12 (estimated) Volatilization from Water: Henry LC: 2.04E+003 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.133 hours Half-Life from Model Lake : 198.5 hours (8.272 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0552 6.05 1000 Water 1.38 1.44e+003 1000 Soil 30 2.88e+003 1000 Sediment 68.5 1.3e+004 0 Persistence Time: 4.72e+003 hr
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