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2-{[4-Cyclohexyl-5-(2-furyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-[3,5-dimethyl-1-(4-methylphenyl)-1H-pyrazol-4-yl]acetamide
Cc1ccc(cc1)n2c(c(c(n2)C)NC(=O)CSc3nnc(n3C4CCCCC4)c5ccco5)C
InChI=1S/C26H30N6O2S/c1-17-11-13-21(14-12-17)32-19(3)24(18(2)30-32)27-23(33)16-35-26-29-28-25(22-10-7-15-34-22)31(26)20-8-5-4-6-9-20/h7,10-15,20H,4-6,8-9,16H2,1-3H3,(H,27,33)
OWWOUADRQSCELG-UHFFFAOYSA-N
CSID:10930564, http://www.chemspider.com/Chemical-Structure.10930564.html (accessed 17:59, Apr 29, 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) = 6.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 699.92 (Adapted Stein & Brown method) Melting Pt (deg C): 305.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.2E-016 (Modified Grain method) Subcooled liquid VP: 1.68E-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): 0.005385 log Kow used: 6.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15608 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.71E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.439E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.07 (KowWin est) Log Kaw used: -17.819 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.889 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8881 Biowin2 (Non-Linear Model) : 0.6141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8362 (months ) Biowin4 (Primary Survey Model) : 3.1397 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2784 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0497 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): 2.24E-011 Pa (1.68E-013 mm Hg) Log Koa (Koawin est ): 23.889 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.34E+005 Octanol/air (Koa) model: 1.9E+011 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 = 126.4828 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.015 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 : 1.299E+007 Log Koc: 7.114 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 = 3.974 (BCF = 9417) log Kow used: 6.07 (estimated) Volatilization from Water: Henry LC: 3.71E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.496E+016 hours (1.456E+015 days) Half-Life from Model Lake : 3.813E+017 hours (1.589E+016 days) Removal In Wastewater Treatment: Total removal: 92.43 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.66 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 1.18e-006 2.03 1000 Water 2.24 1.44e+003 1000 Soil 49.3 2.88e+003 1000 Sediment 48.5 1.3e+004 0 Persistence Time: 5.34e+003 hr
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