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- Double-bond stereo
Methyl 4-(3-{(E)-[3-(2-ethoxy-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CCOC(=O)CN1C(=O)/C(=C\c2cc(n(c2C)c3ccc(cc3)C(=O)OC)C)/SC1=O
InChI=1S/C22H22N2O6S/c1-5-30-19(25)12-23-20(26)18(31-22(23)28)11-16-10-13(2)24(14(16)3)17-8-6-15(7-9-17)21(27)29-4/h6-11H,5,12H2,1-4H3/b18-11+
HJPZKXGVGBGHLR-WOJGMQOQSA-N
CSID:1694602, http://www.chemspider.com/Chemical-Structure.1694602.html (accessed 17:15, May 19, 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) = 4.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 629.42 (Adapted Stein & Brown method) Melting Pt (deg C): 273.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.32E-014 (Modified Grain method) Subcooled liquid VP: 1.25E-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): 0.5577 log Kow used: 4.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.3652 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiazolidinones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.94E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.422E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.07 (KowWin est) Log Kaw used: -13.547 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.617 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9946 Biowin2 (Non-Linear Model) : 0.9976 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3520 (weeks-months) Biowin4 (Primary Survey Model) : 3.5302 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3131 Biowin6 (MITI Non-Linear Model): 0.0386 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2216 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): 1.67E-009 Pa (1.25E-011 mm Hg) Log Koa (Koawin est ): 17.617 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.8E+003 Octanol/air (Koa) model: 1.02E+005 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 = 245.6534 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 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 Reaction With Nitrate Radicals May Be Important! 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 : 7828 Log Koc: 3.894 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.122E-001 L/mol-sec Kb Half-Life at pH 8: 13.103 days Kb Half-Life at pH 7: 131.034 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.432 (BCF = 270.7) log Kow used: 4.07 (estimated) Volatilization from Water: Henry LC: 6.94E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.775E+012 hours (7.394E+010 days) Half-Life from Model Lake : 1.936E+013 hours (8.066E+011 days) Removal In Wastewater Treatment: Total removal: 33.36 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.01 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 0.00067 0.968 1000 Water 10.9 900 1000 Soil 86 1.8e+003 1000 Sediment 3.04 8.1e+003 0 Persistence Time: 1.88e+003 hr
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