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- Double-bond stereo
5-[2-(2-Carboxyethyl)-3-{[(5E)-6-(4-methoxyphenyl)-5-hexen-1-yl]oxy}phenoxy]pentanoic acid
COc1ccc(cc1)/C=C/CCCCOc2cccc(c2CCC(=O)O)OCCCCC(=O)O
InChI=1S/C27H34O7/c1-32-22-15-13-21(14-16-22)9-4-2-3-6-19-33-24-10-8-11-25(23(24)17-18-27(30)31)34-20-7-5-12-26(28)29/h4,8-11,13-16H,2-3,5-7,12,17-20H2,1H3,(H,28,29)(H,30,31)/b9-4+
JOPSSWGWLCLPPF-RUDMXATFSA-N
CSID:4942841, http://www.chemspider.com/Chemical-Structure.4942841.html (accessed 10:42, May 13, 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) = 6.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.10 (Adapted Stein & Brown method) Melting Pt (deg C): 271.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-014 (Modified Grain method) Subcooled liquid VP: 1.53E-011 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): 0.006113 log Kow used: 6.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00025383 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 : 2.91E-017 atm-m3/mole Group Method: 3.62E-016 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.008E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.62 (KowWin est) Log Kaw used: -14.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.545 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1193 Biowin2 (Non-Linear Model) : 0.9929 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6393 (weeks-months) Biowin4 (Primary Survey Model) : 4.1028 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7196 Biowin6 (MITI Non-Linear Model): 0.4592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9612 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): 2.04E-009 Pa (1.53E-011 mm Hg) Log Koa (Koawin est ): 21.545 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.47E+003 Octanol/air (Koa) model: 8.61E+008 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 = 287.1739 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 294.7739 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.817 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.125 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.26E+006 Log Koc: 6.354 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 = 1.750 (BCF = 56.23) log Kow used: 6.62 (estimated) Volatilization from Water: Henry LC: 3.62E-016 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.508E+012 hours (1.462E+011 days) Half-Life from Model Lake : 3.827E+013 hours (1.595E+012 days) Removal In Wastewater Treatment: Total removal: 93.58 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.80 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 0.000139 0.732 1000 Water 2.05 900 1000 Soil 42.4 1.8e+003 1000 Sediment 55.6 8.1e+003 0 Persistence Time: 3.85e+003 hr
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