Docosanal C22H44O structure – Flashcards
Flashcard maker : Evie Nicholson
| Molecular Formula | C22H44O |
| Average mass | 324.584 Da |
| Density | 0.8±0.1 g/cm3 |
| Boiling Point | 361.8±5.0 °C at 760 mmHg |
| Flash Point | 181.3±6.6 °C |
| Molar Refractivity | 104.2±0.3 cm3 |
| Polarizability | 41.3±0.5 10-24cm3 |
| Surface Tension | 30.8±3.0 dyne/cm |
| Molar Volume | 389.0±3.0 cm3 |
- Experimental data
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
- Experimental Physico-chemical Properties
- Miscellaneous
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.8±0.1 g/cm3 |
| Boiling Point: | 361.8±5.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±0.8 mmHg at 25°C |
| Enthalpy of Vaporization: | 60.8±3.0 kJ/mol |
| Flash Point: | 181.3±6.6 °C |
| Index of Refraction: | 1.448 |
| Molar Refractivity: | 104.2±0.3 cm3 |
| #H bond acceptors: | 1 |
| #H bond donors: | 0 |
| #Freely Rotating Bonds: | 20 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 10.47 |
| ACD/LogD (pH 5.5): | 9.66 |
| ACD/BCF (pH 5.5): | 1000000.00 |
| ACD/KOC (pH 5.5): | 4292798.50 |
| ACD/LogD (pH 7.4): | 9.66 |
| ACD/BCF (pH 7.4): | 1000000.00 |
| ACD/KOC (pH 7.4): | 4292798.50 |
| Polar Surface Area: | 17 Å2 |
| Polarizability: | 41.3±0.5 10-24cm3 |
| Surface Tension: | 30.8±3.0 dyne/cm |
| Molar Volume: | 389.0±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) = 9.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.04 (Adapted Stein & Brown method) Melting Pt (deg C): 109.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-006 (Modified Grain method) Subcooled liquid VP: 1.71E-005 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): 4.989e-005 log Kow used: 9.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.3855e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.96E-002 atm-m3/mole Group Method: 6.00E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.174E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.66 (KowWin est) Log Kaw used: -0.096 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9861 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8025 (weeks ) Biowin4 (Primary Survey Model) : 3.8451 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1466 Biowin6 (MITI Non-Linear Model): 0.9891 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0811 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00228 Pa (1.71E-005 mm Hg) Log Koa (Koawin est ): 9.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00132 Octanol/air (Koa) model: 0.0014 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0454 Mackay model : 0.0952 Octanol/air (Koa) model: 0.101 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 51.4399 E-12 cm3/molecule-sec Half-Life = 0.208 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.495 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.108E+005 Log Koc: 5.493 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: 9.66 (estimated) Volatilization from Water: Henry LC: 0.06 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.856 hours Half-Life from Model Lake : 171.3 hours (7.138 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.178 4.99 1000 Water 3.73 360 1000 Soil 28.1 720 1000 Sediment 68 3.24e+003 0 Persistence Time: 1.24e+003 hr
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