Try beta.chemspider
2-{[4-(4-Chlorophenyl)-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide
CCOc1ccccc1NC(=O)CSc2nnc(n2c3ccc(cc3)Cl)c4ccncc4
InChI=1S/C23H20ClN5O2S/c1-2-31-20-6-4-3-5-19(20)26-21(30)15-32-23-28-27-22(16-11-13-25-14-12-16)29(23)18-9-7-17(24)8-10-18/h3-14H,2,15H2,1H3,(H,26,30)
NJIQDSTYUNWQHF-UHFFFAOYSA-N
CSID:1176007, http://www.chemspider.com/Chemical-Structure.1176007.html (accessed 22:01, Jun 15, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 673.75 (Adapted Stein & Brown method) Melting Pt (deg C): 293.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.57E-016 (Modified Grain method) Subcooled liquid VP: 8.39E-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): 0.9187 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4336 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.93E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.719E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -20.489 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.129 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5308 Biowin2 (Non-Linear Model) : 0.0893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6364 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2739 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1817 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4877 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): 1.12E-010 Pa (8.39E-013 mm Hg) Log Koa (Koawin est ): 24.129 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.68E+004 Octanol/air (Koa) model: 3.3E+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 = 24.6182 E-12 cm3/molecule-sec Half-Life = 0.434 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.214 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 : 5.183E+006 Log Koc: 6.715 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 = 2.103 (BCF = 126.8) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 7.93E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.594E+019 hours (6.641E+017 days) Half-Life from Model Lake : 1.739E+020 hours (7.244E+018 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 3.22e-010 10.4 1000 Water 4.53 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.728 3.89e+004 0 Persistence Time: 7.76e+003 hr
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