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- Double-bond stereo
(5E)-5-[(2E)-4,7-Dihydroxy-2-hepten-1-ylidene]-4-hydroxy-2-(methylsulfanyl)-4-(4-phenoxybutyl)-2-cyclopenten-1-one
CSC1=CC(/C(=C\C=C\C(CCCO)O)/C1=O)(CCCCOc2ccccc2)O
InChI=1S/C23H30O5S/c1-29-21-17-23(27,14-5-6-16-28-19-11-3-2-4-12-19)20(22(21)26)13-7-9-18(25)10-8-15-24/h2-4,7,9,11-13,17-18,24-25,27H,5-6,8,10,14-16H2,1H3/b9-7+,20-13-
TTYCPWCOWCUKKS-JERDJRHPSA-N
CSID:4943683, http://www.chemspider.com/Chemical-Structure.4943683.html (accessed 13:46, Apr 25, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 575.88 (Adapted Stein & Brown method) Melting Pt (deg C): 248.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-016 (Modified Grain method) Subcooled liquid VP: 5.7E-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): 3.916 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 25.724 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.024E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -13.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.552 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9486 Biowin2 (Non-Linear Model) : 0.7635 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3235 (weeks-months) Biowin4 (Primary Survey Model) : 3.4091 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5313 Biowin6 (MITI Non-Linear Model): 0.2054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0630 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): 7.6E-012 Pa (5.7E-014 mm Hg) Log Koa (Koawin est ): 16.552 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.95E+005 Octanol/air (Koa) model: 8.75E+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 = 153.6057 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.836 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 Hrs 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 : 1370 Log Koc: 3.137 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 = 1.155 (BCF = 14.28) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 1.22E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.818E+011 hours (4.091E+010 days) Half-Life from Model Lake : 1.071E+013 hours (4.463E+011 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.0429 1.26 1000 Water 17.1 900 1000 Soil 82.2 1.8e+003 1000 Sediment 0.688 8.1e+003 0 Persistence Time: 1.16e+003 hr
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