Try beta.chemspider
- Double-bond stereo
(4-{[(2E)-3-(2-Chlorophenyl)-3-phenyl-2-propen-1-yl]sulfanyl}phenoxy)acetic acid
Clc3ccccc3/C(=C/CSc1ccc(OCC(=O)O)cc1)c2ccccc2
InChI=1S/C23H19ClO3S/c24-22-9-5-4-8-21(22)20(17-6-2-1-3-7-17)14-15-28-19-12-10-18(11-13-19)27-16-23(25)26/h1-14H,15-16H2,(H,25,26)/b20-14+
JKDAXKCJMLEQGU-XSFVSMFZSA-N
CSID:8652121, http://www.chemspider.com/Chemical-Structure.8652121.html (accessed 18:31, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.07 (Adapted Stein & Brown method) Melting Pt (deg C): 235.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.88E-012 (Modified Grain method) Subcooled liquid VP: 1.63E-009 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): 0.04792 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.010866 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.002E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -10.409 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.419 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7022 Biowin2 (Non-Linear Model) : 0.4622 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4130 (weeks-months) Biowin4 (Primary Survey Model) : 3.5571 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0841 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2454 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): 2.17E-007 Pa (1.63E-009 mm Hg) Log Koa (Koawin est ): 16.419 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.8 Octanol/air (Koa) model: 6.44E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.3078 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.113 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 163.799988 E-17 cm3/molecule-sec Half-Life = 0.007 Days (at 7E11 mol/cm3) Half-Life = 10.075 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.999E+005 Log Koc: 5.477 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 = 1.750 (BCF = 56.23) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 9.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.244E+009 hours (5.184E+007 days) Half-Life from Model Lake : 1.357E+010 hours (5.655E+008 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 0.00157 0.156 1000 Water 3.66 900 1000 Soil 41.7 1.8e+003 1000 Sediment 54.6 8.1e+003 0 Persistence Time: 2.83e+003 hr
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