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N-(3,4-Dimethylphenyl)-2-{[6-(4-methoxybenzyl)-7-oxo-1,7-dihydro[1,2,4]triazolo[4,3-b][1,2,4]triazin-3-yl]sulfanyl}acetamide
Cc1ccc(cc1C)NC(=O)CSc2nnc3n2nc(c(n3)O)Cc4ccc(cc4)OC
InChI=1S/C22H22N6O3S/c1-13-4-7-16(10-14(13)2)23-19(29)12-32-22-26-25-21-24-20(30)18(27-28(21)22)11-15-5-8-17(31-3)9-6-15/h4-10H,11-12H2,1-3H3,(H,23,29)(H,24,25,30)
FRCFCBYECJTLAE-UHFFFAOYSA-N
CSID:12265453, http://www.chemspider.com/Chemical-Structure.12265453.html (accessed 22:16, Jun 16, 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) = 4.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 677.10 (Adapted Stein & Brown method) Melting Pt (deg C): 295.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-017 (Modified Grain method) Subcooled liquid VP: 3.6E-014 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): 0.5701 log Kow used: 4.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.660E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.00 (KowWin est) Log Kaw used: -21.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1549 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9231 (months ) Biowin4 (Primary Survey Model) : 3.3144 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1075 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0600 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): 4.8E-012 Pa (3.6E-014 mm Hg) Log Koa (Koawin est ): 25.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E+005 Octanol/air (Koa) model: 2.37E+013 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 = 85.4501 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.502 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 3.915E+006 Log Koc: 6.593 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.378 (BCF = 238.9) log Kow used: 4.00 (estimated) Volatilization from Water: Henry LC: 2.53E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.912E+020 hours (2.047E+019 days) Half-Life from Model Lake : 5.358E+021 hours (2.233E+020 days) Removal In Wastewater Treatment: Total removal: 30.06 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.74 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 6.4e-010 3 1000 Water 8.49 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 2.55 1.3e+004 0 Persistence Time: 2.93e+003 hr
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