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Ethyl 5-[(4-ethoxy-4-oxobutanoyl)amino]-3-(4-fluorophenyl)-4-oxo-3,4-dihydrothieno[3,4-d]pyridazine-1-carboxylate
CCOC(=O)CCC(=O)Nc1c2c(cs1)c(nn(c2=O)c3ccc(cc3)F)C(=O)OCC
InChI=1S/C21H20FN3O6S/c1-3-30-16(27)10-9-15(26)23-19-17-14(11-32-19)18(21(29)31-4-2)24-25(20(17)28)13-7-5-12(22)6-8-13/h5-8,11H,3-4,9-10H2,1-2H3,(H,23,26)
IVWIQWOMYWJZLP-UHFFFAOYSA-N
CSID:3399607, http://www.chemspider.com/Chemical-Structure.3399607.html (accessed 00:29, May 10, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.65 (Adapted Stein & Brown method) Melting Pt (deg C): 273.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.12E-014 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.857 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26837 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Hydrazines Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.502E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -12.857 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2764 Biowin2 (Non-Linear Model) : 0.0382 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9987 (months ) Biowin4 (Primary Survey Model) : 3.8588 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4103 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0796 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): 1.55E-009 Pa (1.16E-011 mm Hg) Log Koa (Koawin est ): 16.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+003 Octanol/air (Koa) model: 9.06E+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 = 19.5175 E-12 cm3/molecule-sec Half-Life = 0.548 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.576 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2394 Log Koc: 3.379 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.240E-002 L/mol-sec Kb Half-Life at pH 8: 97.348 days Kb Half-Life at pH 7: 2.665 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.156 (BCF = 143.2) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 3.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.699E+011 hours (1.541E+010 days) Half-Life from Model Lake : 4.035E+012 hours (1.681E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.00235 13.2 1000 Water 8.9 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 1.3 1.3e+004 0 Persistence Time: 2.85e+003 hr
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