- Double-bond stereo
(5Z,8Z,11Z,14Z)-N-Propyl-5,8,11,14-icosatetraenamide
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC
InChI=1S/C23H39NO/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(25)24-22-4-2/h8-9,11-12,14-15,17-18H,3-7,10,13,16,19-22H2,1-2H3,(H,24,25)/b9-8-,12-11-,15-14-,18-17-
YLFLZSQBPHMIBS-GKFVBPDJSA-N
CSID:4446515, http://www.chemspider.com/Chemical-Structure.4446515.html (accessed 19:32, Mar 28, 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) = 8.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.76 (Adapted Stein & Brown method) Melting Pt (deg C): 187.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.8E-009 (Modified Grain method) Subcooled liquid VP: 8.88E-008 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): 0.0005751 log Kow used: 8.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047561 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.25E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.423E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.27 (KowWin est) Log Kaw used: -3.760 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.030 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9016 Biowin2 (Non-Linear Model) : 0.9332 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6796 (weeks-months) Biowin4 (Primary Survey Model) : 3.8237 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4540 Biowin6 (MITI Non-Linear Model): 0.2416 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4850 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): 1.18E-005 Pa (8.88E-008 mm Hg) Log Koa (Koawin est ): 12.030 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.253 Octanol/air (Koa) model: 0.263 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.901 Mackay model : 0.953 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.7101 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 282.1101 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.298 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 = 0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.927 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.708E+006 Log Koc: 6.232 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 = 1.576 (BCF = 37.66) log Kow used: 8.27 (estimated) Volatilization from Water: Henry LC: 4.25E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 258 hours (10.75 days) Half-Life from Model Lake : 2970 hours (123.8 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 0.0053 0.348 1000 Water 1.91 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.1e+003 hr
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