Try beta.chemspider
- Double-bond stereo
(5E,9E,14E,17E)-8,11,12-Trihydroxy-5,9,14,17-icosatetraenoic acid
CC/C=C/C/C=C/CC(C(/C=C/C(C/C=C/CCCC(=O)O)O)O)O
InChI=1S/C20H32O5/c1-2-3-4-5-6-10-13-18(22)19(23)16-15-17(21)12-9-7-8-11-14-20(24)25/h3-4,6-7,9-10,15-19,21-23H,2,5,8,11-14H2,1H3,(H,24,25)/b4-3+,9-7+,10-6+,16-15+
GWRXSUUNZUWJCL-AXVKERTGSA-N
CSID:4943388, http://www.chemspider.com/Chemical-Structure.4943388.html (accessed 10:41, Apr 24, 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) = 3.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 517.67 (Adapted Stein & Brown method) Melting Pt (deg C): 214.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.8E-014 (Modified Grain method) Subcooled liquid VP: 5.04E-012 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): 7.539 log Kow used: 3.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1577.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.953E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (KowWin est) Log Kaw used: -9.969 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.829 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2371 Biowin2 (Non-Linear Model) : 0.9790 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5631 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3822 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5719 Biowin6 (MITI Non-Linear Model): 0.3663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1200 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 6.72E-010 Pa (5.04E-012 mm Hg) Log Koa (Koawin est ): 13.829 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E+003 Octanol/air (Koa) model: 16.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 261.2724 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 291.6724 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.475 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 26.403 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 : 157.5 Log Koc: 2.197 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 = 0.500 (BCF = 3.162) log Kow used: 3.86 (estimated) Volatilization from Water: Henry LC: 2.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.18E+008 hours (1.741E+007 days) Half-Life from Model Lake : 4.559E+009 hours (1.9E+008 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.0569 0.344 1000 Water 27 208 1000 Soil 71.3 416 1000 Sediment 1.65 1.87e+003 0 Persistence Time: 284 hr
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