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2-({4-(2-Furylmethyl)-5-[4-(2-methyl-2-propanyl)phenyl]-4H-1,2,4-triazol-3-yl}sulfanyl)-N-(1H-indazol-6-yl)acetamide
CC(C)(C)c1ccc(cc1)c2nnc(n2Cc3ccco3)SCC(=O)Nc4ccc5cn[nH]c5c4
InChI=1S/C26H26N6O2S/c1-26(2,3)19-9-6-17(7-10-19)24-30-31-25(32(24)15-21-5-4-12-34-21)35-16-23(33)28-20-11-8-18-14-27-29-22(18)13-20/h4-14H,15-16H2,1-3H3,(H,27,29)(H,28,33)
JZXJLEGNXYWHPB-UHFFFAOYSA-N
CSID:1537690, http://www.chemspider.com/Chemical-Structure.1537690.html (accessed 18:20, Apr 23, 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) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.41 (Adapted Stein & Brown method) Melting Pt (deg C): 325.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.81E-018 (Modified Grain method) Subcooled liquid VP: 1.21E-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): 0.03239 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.082157 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.51E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.508E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -17.459 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.649 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5421 Biowin2 (Non-Linear Model) : 0.0506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8575 (months ) Biowin4 (Primary Survey Model) : 3.1977 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4559 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3358 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): 1.61E-012 Pa (1.21E-014 mm Hg) Log Koa (Koawin est ): 22.649 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86E+006 Octanol/air (Koa) model: 1.09E+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 = 311.6998 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.707 Min 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 : 6.519E+007 Log Koc: 7.814 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 = 3.295 (BCF = 1971) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 8.51E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.518E+016 hours (6.324E+014 days) Half-Life from Model Lake : 1.656E+017 hours (6.898E+015 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 6.1e-005 0.824 1000 Water 5.38 1.44e+003 1000 Soil 69.9 2.88e+003 1000 Sediment 24.7 1.3e+004 0 Persistence Time: 3.75e+003 hr
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