Methyl 4-{[({4-(3-methoxypropyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)acetyl]amino}benzoate
CC(C)(C)c1ccc(cc1)c2nnc(n2CCCOC)SCC(=O)Nc3ccc(cc3)C(=O)OC
InChI=1S/C26H32N4O4S/c1-26(2,3)20-11-7-18(8-12-20)23-28-29-25(30(23)15-6-16-33-4)35-17-22(31)27-21-13-9-19(10-14-21)24(32)34-5/h7-14H,6,15-17H2,1-5H3,(H,27,31)
OIMGOYYOVIRDQD-UHFFFAOYSA-N
CSID:2397279, http://www.chemspider.com/Chemical-Structure.2397279.html (accessed 03:17, Apr 20, 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) = 5.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 665.82 (Adapted Stein & Brown method) Melting Pt (deg C): 290.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.55E-015 (Modified Grain method) Subcooled liquid VP: 1.36E-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): 0.02172 log Kow used: 5.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.70768 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.10E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.663E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.32 (KowWin est) Log Kaw used: -16.066 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.386 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3642 Biowin2 (Non-Linear Model) : 0.0813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9669 (months ) Biowin4 (Primary Survey Model) : 3.4024 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0396 Biowin6 (MITI Non-Linear Model): 0.0044 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2088 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): 1.81E-010 Pa (1.36E-012 mm Hg) Log Koa (Koawin est ): 21.386 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.65E+004 Octanol/air (Koa) model: 5.97E+008 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 = 27.3433 E-12 cm3/molecule-sec Half-Life = 0.391 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.694 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 : 2.258E+005 Log Koc: 5.354 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.393 (BCF = 2473) log Kow used: 5.32 (estimated) Volatilization from Water: Henry LC: 2.1E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.213E+014 hours (2.589E+013 days) Half-Life from Model Lake : 6.778E+015 hours (2.824E+014 days) Removal In Wastewater Treatment: Total removal: 85.54 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.82 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 1e-005 9.39 1000 Water 4.81 1.44e+003 1000 Soil 66.3 2.88e+003 1000 Sediment 28.9 1.3e+004 0 Persistence Time: 3.97e+003 hr
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