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Ethyl 4-({2-[(5-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]butanoyl}amino)benzoate
CCC(C(=O)Nc1ccc(cc1)C(=O)OCC)Sc2nc3c(c4ccccc4n3C)nn2
InChI=1S/C23H23N5O3S/c1-4-18(21(29)24-15-12-10-14(11-13-15)22(30)31-5-2)32-23-25-20-19(26-27-23)16-8-6-7-9-17(16)28(20)3/h6-13,18H,4-5H2,1-3H3,(H,24,29)
DZXAARYNIBUPEZ-UHFFFAOYSA-N
CSID:4921863, http://www.chemspider.com/Chemical-Structure.4921863.html (accessed 05:22, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 687.30 (Adapted Stein & Brown method) Melting Pt (deg C): 300.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-016 (Modified Grain method) Subcooled liquid VP: 3.65E-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): 0.0747 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.2655 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.455E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -16.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9179 Biowin2 (Non-Linear Model) : 0.9676 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2918 (weeks-months) Biowin4 (Primary Survey Model) : 3.6336 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0397 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6760 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): 4.87E-011 Pa (3.65E-013 mm Hg) Log Koa (Koawin est ): 20.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.16E+004 Octanol/air (Koa) model: 5.68E+007 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 = 223.5807 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 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 : 9.419E+005 Log Koc: 5.974 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 = 2.179 (BCF = 150.9) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 5.82E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.133E+015 hours (8.887E+013 days) Half-Life from Model Lake : 2.327E+016 hours (9.695E+014 days) Removal In Wastewater Treatment: Total removal: 19.74 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 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 2.35e-005 1.15 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.44 8.1e+003 0 Persistence Time: 1.86e+003 hr
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