docosa-4,7,10,13,16,19-hexaenoic acid C22H32O2 structure – Flashcards
Flashcard maker : Kolby Cobb
| Molecular Formula | C22H32O2 |
| Average mass | 328.488 Da |
| Density | 0.9±0.1 g/cm3 |
| Boiling Point | 446.7±24.0 °C at 760 mmHg |
| Flash Point | 343.4±18.0 °C |
| Molar Refractivity | 105.9±0.3 cm3 |
| Polarizability | 42.0±0.5 10-24cm3 |
| Surface Tension | 36.0±3.0 dyne/cm |
| Molar Volume | 348.0±3.0 cm3 |
- Predicted – ACD/Labs
- Predicted – EPISuite
- Predicted – ChemAxon
Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module
| Density: | 0.9±0.1 g/cm3 |
| Boiling Point: | 446.7±24.0 °C at 760 mmHg |
| Vapour Pressure: | 0.0±2.3 mmHg at 25°C |
| Enthalpy of Vaporization: | 77.3±6.0 kJ/mol |
| Flash Point: | 343.4±18.0 °C |
| Index of Refraction: | 1.521 |
| Molar Refractivity: | 105.9±0.3 cm3 |
| #H bond acceptors: | 2 |
| #H bond donors: | 1 |
| #Freely Rotating Bonds: | 14 |
| #Rule of 5 Violations: | 1 |
| ACD/LogP: | 6.78 |
| ACD/LogD (pH 5.5): | 5.20 |
| ACD/BCF (pH 5.5): | 3070.59 |
| ACD/KOC (pH 5.5): | 5789.98 |
| ACD/LogD (pH 7.4): | 3.39 |
| ACD/BCF (pH 7.4): | 48.25 |
| ACD/KOC (pH 7.4): | 90.98 |
| Polar Surface Area: | 37 Å2 |
| Polarizability: | 42.0±0.5 10-24cm3 |
| Surface Tension: | 36.0±3.0 dyne/cm |
| Molar Volume: | 348.0±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) = 8.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.90 (Adapted Stein & Brown method) Melting Pt (deg C): 164.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-008 (Modified Grain method) Subcooled liquid VP: 4.94E-007 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): 0.0009028 log Kow used: 8.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0089926 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.33E-005 atm-m3/mole Group Method: 9.74E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.762E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.62 (KowWin est) Log Kaw used: -2.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.143 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7723 Biowin2 (Non-Linear Model) : 0.6965 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1362 (weeks ) Biowin4 (Primary Survey Model) : 4.0284 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3860 Biowin6 (MITI Non-Linear Model): 0.1165 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0488 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.59E-005 Pa (4.94E-007 mm Hg) Log Koa (Koawin est ): 11.143 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0455 Octanol/air (Koa) model: 0.0341 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.622 Mackay model : 0.785 Octanol/air (Koa) model: 0.732 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 346.7017 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 392.3017 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.212 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 19.631 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 78.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 21.157 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.752 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.703 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.351E+005 Log Koc: 5.131 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 = 1.000 (BCF = 10) log Kow used: 8.62 (estimated) Volatilization from Water: Henry LC: 9.74E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.09E+004 hours (454 days) Half-Life from Model Lake : 1.19E+005 hours (4959 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00914 0.239 1000 Water 3.75 360 1000 Soil 28.2 720 1000 Sediment 68.1 3.24e+003 0 Persistence Time: 1.24e+003 hr
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