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- Double-bond stereo
4-(Benzyloxy)phenyl (E)-2-phenylethenesulfonate
c1ccc(cc1)COc2ccc(cc2)OS(=O)(=O)/C=C/c3ccccc3
InChI=1S/C21H18O4S/c22-26(23,16-15-18-7-3-1-4-8-18)25-21-13-11-20(12-14-21)24-17-19-9-5-2-6-10-19/h1-16H,17H2/b16-15+
AOPFHAGONPPDBQ-FOCLMDBBSA-N
CSID:4784024, http://www.chemspider.com/Chemical-Structure.4784024.html (accessed 18:12, Jul 1, 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) = 5.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.50 (Adapted Stein & Brown method) Melting Pt (deg C): 209.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.13E-010 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 0.2083 log Kow used: 5.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012051 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.94E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.245E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.12 (KowWin est) Log Kaw used: -7.437 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9612 Biowin2 (Non-Linear Model) : 0.9747 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3753 (weeks-months) Biowin4 (Primary Survey Model) : 3.4060 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1110 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0399 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): 3.77E-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 12.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 0.885 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.3768 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 94.9768 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.469 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.351 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.07E+005 Log Koc: 5.783 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 = 3.244 (BCF = 1752) log Kow used: 5.12 (estimated) Volatilization from Water: Henry LC: 8.94E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.254E+006 hours (5.223E+004 days) Half-Life from Model Lake : 1.368E+007 hours (5.698E+005 days) Removal In Wastewater Treatment: Total removal: 81.16 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.46 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 0.0536 2.64 1000 Water 9.59 900 1000 Soil 62 1.8e+003 1000 Sediment 28.4 8.1e+003 0 Persistence Time: 1.71e+003 hr
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