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2-{[2-(2,4-Dioxo-1,3-thiazolidin-3-yl)ethyl]amino}-2-oxoethyl N-2-furoylglycinate
c1cc(oc1)C(=O)NCC(=O)OCC(=O)NCCN2C(=O)CSC2=O
InChI=1S/C14H15N3O7S/c18-10(15-3-4-17-11(19)8-25-14(17)22)7-24-12(20)6-16-13(21)9-2-1-5-23-9/h1-2,5H,3-4,6-8H2,(H,15,18)(H,16,21)
BUTUKYDUFFPGMS-UHFFFAOYSA-N
CSID:1557760, http://www.chemspider.com/Chemical-Structure.1557760.html (accessed 00:52, May 3, 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) = -1.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 685.70 (Adapted Stein & Brown method) Melting Pt (deg C): 299.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-016 (Modified Grain method) Subcooled liquid VP: 4.03E-013 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): 5244 log Kow used: -1.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 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 : 2.84E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.244E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.59 (KowWin est) Log Kaw used: -17.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1662 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4147 (weeks-months) Biowin4 (Primary Survey Model) : 3.9547 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4524 Biowin6 (MITI Non-Linear Model): 0.1674 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4302 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): 5.37E-011 Pa (4.03E-013 mm Hg) Log Koa (Koawin est ): 16.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.58E+004 Octanol/air (Koa) model: 5.43E+003 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 = 73.3858 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.749 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 28.76 Log Koc: 1.459 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.148E-001 L/mol-sec Kb Half-Life at pH 8: 15.584 days Kb Half-Life at pH 7: 155.841 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -1.59 (estimated) Volatilization from Water: Henry LC: 2.84E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.962E+016 hours (1.651E+015 days) Half-Life from Model Lake : 4.322E+017 hours (1.801E+016 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 1.98e-006 3.5 1000 Water 46.4 900 1000 Soil 53.5 1.8e+003 1000 Sediment 0.0891 8.1e+003 0 Persistence Time: 973 hr
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