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- Double-bond stereo
Ethyl 2-({(E)-[1-(2-methoxyethyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene]methyl}amino)-5,6-dihydro-4H-thieno[2,3-b]thiopyran-3-carboxylate 7-oxide
CCOC(=O)c1c2c(sc1N/C=C/3\C(=O)NC(=S)N(C3=O)CCOC)S(=O)CCC2
InChI=1S/C18H21N3O6S3/c1-3-27-16(24)12-10-5-4-8-30(25)17(10)29-14(12)19-9-11-13(22)20-18(28)21(15(11)23)6-7-26-2/h9,19H,3-8H2,1-2H3,(H,20,22,28)/b11-9+
MWHAEFOUZIMYFL-PKNBQFBNSA-N
CSID:10884648, http://www.chemspider.com/Chemical-Structure.10884648.html (accessed 10:51, Apr 29, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 752.96 (Adapted Stein & Brown method) Melting Pt (deg C): 330.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-018 (Modified Grain method) Subcooled liquid VP: 6.24E-015 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): 39.13 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 41852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.48E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.409E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -21.577 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5911 Biowin2 (Non-Linear Model) : 0.7341 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9704 (months ) Biowin4 (Primary Survey Model) : 3.6206 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1110 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1794 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): 8.32E-013 Pa (6.24E-015 mm Hg) Log Koa (Koawin est ): 23.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.61E+006 Octanol/air (Koa) model: 4.54E+010 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 = 138.8673 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.924 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) 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 : 11.22 Log Koc: 1.050 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.602 (BCF = 3.999) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 6.48E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.962E+020 hours (8.175E+018 days) Half-Life from Model Lake : 2.14E+021 hours (8.918E+019 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 2.16e-008 1.83 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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