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- Double-bond stereo
(5Z,8Z,11Z,14Z)-N-(2-Hydroxyethyl)-N-propyl-5,8,11,14-icosatetraenamide
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(CCC)CCO
InChI=1S/C25H43NO2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)26(22-4-2)23-24-27/h8-9,11-12,14-15,17-18,27H,3-7,10,13,16,19-24H2,1-2H3/b9-8-,12-11-,15-14-,18-17-
AMQKYUDWPCUALW-GKFVBPDJSA-N
CSID:4446533, http://www.chemspider.com/Chemical-Structure.4446533.html (accessed 17:55, Jul 4, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.91 (Adapted Stein & Brown method) Melting Pt (deg C): 196.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.95E-012 (Modified Grain method) Subcooled liquid VP: 1.23E-010 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): 0.001388 log Kow used: 7.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012167 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.53E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.203E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.50 (KowWin est) Log Kaw used: -7.732 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.232 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0394 Biowin2 (Non-Linear Model) : 0.9581 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7422 (weeks-months) Biowin4 (Primary Survey Model) : 3.8896 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5829 Biowin6 (MITI Non-Linear Model): 0.3653 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3002 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): 1.64E-008 Pa (1.23E-010 mm Hg) Log Koa (Koawin est ): 15.232 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 183 Octanol/air (Koa) model: 419 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 270.0811 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 300.4811 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 28.514 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.629 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 31.735 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.628 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.286E+005 Log Koc: 5.359 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 = 2.620 (BCF = 417.3) log Kow used: 7.50 (estimated) Volatilization from Water: Henry LC: 4.53E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.551E+006 hours (1.063E+005 days) Half-Life from Model Lake : 2.783E+007 hours (1.16E+006 days) Removal In Wastewater Treatment: Total removal: 93.98 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.20 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 0.0052 0.34 1000 Water 1.98 900 1000 Soil 28.5 1.8e+003 1000 Sediment 69.5 8.1e+003 0 Persistence Time: 3.08e+003 hr
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