- Double-bond stereo
Methyl (4E)-5-phenyl-2-(phenylsulfonyl)-4-pentenoate
O=S(=O)(c1ccccc1)C(C(=O)OC)C\C=C\c2ccccc2
InChI=1S/C18H18O4S/c1-22-18(19)17(14-8-11-15-9-4-2-5-10-15)23(20,21)16-12-6-3-7-13-16/h2-13,17H,14H2,1H3/b11-8+
WWDXAVNLFSVTDJ-DHZHZOJOSA-N
CSID:8791792, http://www.chemspider.com/Chemical-Structure.8791792.html (accessed 08:59, Mar 28, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.23 (Adapted Stein & Brown method) Melting Pt (deg C): 170.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-008 (Modified Grain method) Subcooled liquid VP: 6.45E-007 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): 11.28 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.596 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.708E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -8.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.373 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0206 Biowin2 (Non-Linear Model) : 0.9975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6533 (weeks-months) Biowin4 (Primary Survey Model) : 3.6098 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1666 Biowin6 (MITI Non-Linear Model): 0.0493 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1235 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): 8.6E-005 Pa (6.45E-007 mm Hg) Log Koa (Koawin est ): 11.373 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0349 Octanol/air (Koa) model: 0.0579 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.558 Mackay model : 0.736 Octanol/air (Koa) model: 0.823 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.7863 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 73.3863 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.951 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.749 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.647 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.574E+004 Log Koc: 4.197 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.628E-002 L/mol-sec Kb Half-Life at pH 8: 173.333 days Kb Half-Life at pH 7: 4.746 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.876 (BCF = 75.24) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 2.32E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.587E+006 hours (1.911E+005 days) Half-Life from Model Lake : 5.004E+007 hours (2.085E+006 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.00431 1.98 1000 Water 12.2 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.62 8.1e+003 0 Persistence Time: 1.76e+003 hr
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