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Diethyl 7-(2-hydroxy-5-nitrophenyl)-2-oxo-3,5,6,7-tetrahydro-2H-thiopyrano[2,3-d][1,3]thiazole-5,6-dicarboxylate
CCOC(=O)C1C(c2c([nH]c(=O)s2)SC1C(=O)OCC)c3cc(ccc3O)[N+](=O)[O-]
InChI=1S/C18H18N2O8S2/c1-3-27-16(22)12-11(9-7-8(20(25)26)5-6-10(9)21)13-15(19-18(24)30-13)29-14(12)17(23)28-4-2/h5-7,11-12,14,21H,3-4H2,1-2H3,(H,19,24)
UJBMHTQZNUGEQA-UHFFFAOYSA-N
CSID:3765300, http://www.chemspider.com/Chemical-Structure.3765300.html (accessed 14:59, May 13, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.32 (Adapted Stein & Brown method) Melting Pt (deg C): 270.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.54E-015 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 19.04 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 512.49 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.977E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8245 Biowin2 (Non-Linear Model) : 0.9910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2405 (months ) Biowin4 (Primary Survey Model) : 3.7064 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0202 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6505 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): 1.68E-010 Pa (1.26E-012 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+004 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.1416 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.321 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 6550 Log Koc: 3.816 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.547E-005 L/mol-sec Kb Half-Life at pH 8: 619.280 years Kb Half-Life at pH 7: 6192.797 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.505 (BCF = 31.96) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 7.98E-017 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.565E+013 hours (6.519E+011 days) Half-Life from Model Lake : 1.707E+014 hours (7.112E+012 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 0.00055 2.38 1000 Water 11.5 1.44e+003 1000 Soil 88.3 2.88e+003 1000 Sediment 0.209 1.3e+004 0 Persistence Time: 2.6e+003 hr
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