Try beta.chemspider
- Double-bond stereo
- 2 of 2 defined stereocentres
(5S,6Z,8E,10E,12R,14Z)-20-Fluoro-5,12-dihydroxy-6,8,10,14-icosatetraenoic acid
FCCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)O
InChI=1S/C20H31FO4/c21-17-10-6-2-1-3-7-12-18(22)13-8-4-5-9-14-19(23)15-11-16-20(24)25/h3-5,7-9,13-14,18-19,22-23H,1-2,6,10-12,15-17H2,(H,24,25)/b5-4+,7-3-,13-8+,14-9-/t18-,19-/m1/s1
AYIFLGCRUUBMBH-PSPARDEHSA-N
CSID:8558953, http://www.chemspider.com/Chemical-Structure.8558953.html (accessed 22:55, Jun 12, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.10 (Adapted Stein & Brown method) Melting Pt (deg C): 191.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-012 (Modified Grain method) Subcooled liquid VP: 1.65E-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): 0.4001 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.482 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 : 9.49E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.497E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -8.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9689 Biowin2 (Non-Linear Model) : 0.7014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1004 (weeks ) Biowin4 (Primary Survey Model) : 3.9808 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5713 Biowin6 (MITI Non-Linear Model): 0.0094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6024 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): 2.2E-008 Pa (1.65E-010 mm Hg) Log Koa (Koawin est ): 13.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 136 Octanol/air (Koa) model: 13.8 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 = 252.1636 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 266.2236 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.509 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.927 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 = 1.460 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.042 Hrs (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 : 175.8 Log Koc: 2.245 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: 5.34 (estimated) Volatilization from Water: Henry LC: 9.49E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.162E+007 hours (4.84E+005 days) Half-Life from Model Lake : 1.267E+008 hours (5.28E+006 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.0412 0.6 1000 Water 14.3 360 1000 Soil 52.6 720 1000 Sediment 33.1 3.24e+003 0 Persistence Time: 675 hr
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