Try beta.chemspider
6-[(2-Acetamido-2-carboxyethyl)sulfanyl]-5-hydroxy-7,9,11,14-icosatetraenoic acid
CCCCCC=CCC=CC=CC=CC(C(CCCC(=O)O)O)SCC(C(=O)O)NC(=O)C
InChI=1S/C25H39NO6S/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-23(22(28)16-15-18-24(29)30)33-19-21(25(31)32)26-20(2)27/h7-8,10-14,17,21-23,28H,3-6,9,15-16,18-19H2,1-2H3,(H,26,27)(H,29,30)(H,31,32)
BGGYAYMMFYBWEX-UHFFFAOYSA-N
CSID:4188, http://www.chemspider.com/Chemical-Structure.4188.html (accessed 09:21, Jun 15, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.62 (Adapted Stein & Brown method) Melting Pt (deg C): 304.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.04E-020 (Modified Grain method) Subcooled liquid VP: 1.21E-016 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): 0.01407 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.119 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.14E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.072E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -19.428 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.078 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1409 Biowin2 (Non-Linear Model) : 0.9572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2681 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5279 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2724 Biowin6 (MITI Non-Linear Model): 0.0327 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5542 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): 1.61E-014 Pa (1.21E-016 mm Hg) Log Koa (Koawin est ): 25.078 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+008 Octanol/air (Koa) model: 2.94E+012 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 = 288.6180 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 302.6780 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.683 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 25.443 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 18.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 26.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 87.621 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 62.503 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 : 6.371E+004 Log Koc: 4.804 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 = 0.750 (BCF = 5.623) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 9.14E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.406E+018 hours (5.858E+016 days) Half-Life from Model Lake : 1.534E+019 hours (6.39E+017 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.000339 0.553 1000 Water 11 208 1000 Soil 60.6 416 1000 Sediment 28.4 1.87e+003 0 Persistence Time: 625 hr
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