- Double-bond stereo
2-[(E)-2-(4-Fluorophenyl)vinyl]-3-[4-(methylsulfonyl)phenyl]-2-cyclopenten-1-one
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)CC2)/C=C/C3=CC=C(C=C3)F
InChI=1S/C20H17FO3S/c1-25(23,24)17-9-5-15(6-10-17)18-12-13-20(22)19(18)11-4-14-2-7-16(21)8-3-14/h2-11H,12-13H2,1H3/b11-4+
WLPAWGDABFYIPX-NYYWCZLTSA-N
CSID:9007404, http://www.chemspider.com/Chemical-Structure.9007404.html (accessed 09:51, Apr 19, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.31 (Adapted Stein & Brown method) Melting Pt (deg C): 206.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.33E-010 (Modified Grain method) Subcooled liquid VP: 6.08E-008 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): 3.392 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5735 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.24E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.013E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -9.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2253 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9821 (months ) Biowin4 (Primary Survey Model) : 3.3248 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0951 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7859 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): 8.11E-006 Pa (6.08E-008 mm Hg) Log Koa (Koawin est ): 13.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.37 Octanol/air (Koa) model: 2.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.7217 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 145.1817 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.925 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.884 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.700000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.871 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.89E+004 Log Koc: 4.461 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 = 2.206 (BCF = 160.6) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 1.24E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.914E+007 hours (3.714E+006 days) Half-Life from Model Lake : 9.724E+008 hours (4.052E+007 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 0.00117 0.93 1000 Water 9.01 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.53 1.3e+004 0 Persistence Time: 2.79e+003 hr
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