Try beta.chemspider
- Double-bond stereo
4-[(E)-(3-Ethyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl benzenesulfonate
CCN1C(=O)/C(=C\c2ccc(c(c2)OC)OS(=O)(=O)c3ccccc3)/SC1=S
InChI=1S/C19H17NO5S3/c1-3-20-18(21)17(27-19(20)26)12-13-9-10-15(16(11-13)24-2)25-28(22,23)14-7-5-4-6-8-14/h4-12H,3H2,1-2H3/b17-12+
KLHONSCMWFQHRB-SFQUDFHCSA-N
CSID:21261283, http://www.chemspider.com/Chemical-Structure.21261283.html (accessed 18:24, May 21, 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) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.95 (Adapted Stein & Brown method) Melting Pt (deg C): 279.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-015 (Modified Grain method) Subcooled liquid VP: 5.17E-012 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): 4.512 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5745 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.005E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -12.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0104 Biowin2 (Non-Linear Model) : 0.9724 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1464 (months ) Biowin4 (Primary Survey Model) : 3.5068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1395 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3057 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): 6.89E-010 Pa (5.17E-012 mm Hg) Log Koa (Koawin est ): 15.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.35E+003 Octanol/air (Koa) model: 350 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 = 69.8461 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.838 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 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 : 1.393E+004 Log Koc: 4.144 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 = 1.653 (BCF = 45.01) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 1.97E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.202E+010 hours (2.584E+009 days) Half-Life from Model Lake : 6.766E+011 hours (2.819E+010 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.0231 2.87 1000 Water 11.9 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 0.344 1.3e+004 0 Persistence Time: 2.24e+003 hr
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