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- Double-bond stereo
4-[(Z)-(3-Allyl-4-oxo-2-thioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl (2E)-3-(4-methoxyphenyl)acrylate
COc1ccc(cc1)/C=C/C(=O)Oc2ccc(cc2)/C=C\3/C(=O)N(C(=S)S3)CC=C
InChI=1S/C23H19NO4S2/c1-3-14-24-22(26)20(30-23(24)29)15-17-6-11-19(12-7-17)28-21(25)13-8-16-4-9-18(27-2)10-5-16/h3-13,15H,1,14H2,2H3/b13-8+,20-15-
KMFJUPJDRHPXRF-KOAZRBSPSA-N
CSID:1596821, http://www.chemspider.com/Chemical-Structure.1596821.html (accessed 09:34, Jul 6, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.98 (Adapted Stein & Brown method) Melting Pt (deg C): 270.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.22E-014 (Modified Grain method) Subcooled liquid VP: 1.63E-011 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): 0.6101 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5075 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.99E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.038E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -11.389 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0555 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2602 (weeks-months) Biowin4 (Primary Survey Model) : 3.7280 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2288 Biowin6 (MITI Non-Linear Model): 0.0204 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6401 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-009 Pa (1.63E-011 mm Hg) Log Koa (Koawin est ): 15.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+003 Octanol/air (Koa) model: 690 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 = 119.9218 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 122.5818 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.070 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.047 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 4.350000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 5.400000 E-17 cm3/molecule-sec [Trans-] Half-Life = 6.323 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 5.093 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 2.202E+004 Log Koc: 4.343 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.297E-001 L/mol-sec Kb Half-Life at pH 8: 61.856 days Kb Half-Life at pH 7: 1.694 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.425 (BCF = 266.3) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 9.99E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.226E+010 hours (5.108E+008 days) Half-Life from Model Lake : 1.337E+011 hours (5.572E+009 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.0335 1.6 1000 Water 13.9 900 1000 Soil 82.4 1.8e+003 1000 Sediment 3.76 8.1e+003 0 Persistence Time: 1.4e+003 hr
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