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- Double-bond stereo
(5E)-7-{3,5-Dihydroxy-2-[(1E)-3-hydroxy-4-(3-thienyloxy)-1-buten-1-yl]cyclopentyl}-5-heptenoic acid
c1cscc1OCC(/C=C/C2C(CC(C2C/C=C/CCCC(=O)O)O)O)O
InChI=1S/C20H28O6S/c21-14(12-26-15-9-10-27-13-15)7-8-17-16(18(22)11-19(17)23)5-3-1-2-4-6-20(24)25/h1,3,7-10,13-14,16-19,21-23H,2,4-6,11-12H2,(H,24,25)/b3-1+,8-7+
FYBFDIIAPRHIQS-SYJKBYRUSA-N
Date of deprecation: 15:54, Apr 22, 2016 Reason for deprecation: Deprecate record: no defined stereochemistry
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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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.04 (Adapted Stein & Brown method) Melting Pt (deg C): 247.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-016 (Modified Grain method) Subcooled liquid VP: 6.58E-014 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): 17.11 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1233.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.775E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -13.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2396 Biowin2 (Non-Linear Model) : 0.9740 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1093 (weeks ) Biowin4 (Primary Survey Model) : 4.1267 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7077 Biowin6 (MITI Non-Linear Model): 0.2297 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0207 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): 8.77E-012 Pa (6.58E-014 mm Hg) Log Koa (Koawin est ): 16.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.42E+005 Octanol/air (Koa) model: 7.16E+003 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 = 257.0164 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 272.2164 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 29.963 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.290 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 63.471 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 41.256 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 : 122 Log Koc: 2.086 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: 3.13 (estimated) Volatilization from Water: Henry LC: 1.13E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.032E+012 hours (4.299E+010 days) Half-Life from Model Lake : 1.125E+013 hours (4.69E+011 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.0462 0.514 1000 Water 24.1 360 1000 Soil 75.3 720 1000 Sediment 0.515 3.24e+003 0 Persistence Time: 486 hr
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