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- Double-bond stereo
2-{[5-(4-Methoxyphenyl)-4-phenyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-[(1E)-1-(4-pyridinyl)ethylidene]acetohydrazide
O=C(N/N=C(/c1ccncc1)C)CSc2nnc(n2c3ccccc3)c4ccc(OC)cc4
InChI=1S/C24H22N6O2S/c1-17(18-12-14-25-15-13-18)26-27-22(31)16-33-24-29-28-23(19-8-10-21(32-2)11-9-19)30(24)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,27,31)/b26-17+
RJZBIFSXMAQUAP-YZSQISJMSA-N
CSID:4832753, http://www.chemspider.com/Chemical-Structure.4832753.html (accessed 23:07, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 680.28 (Adapted Stein & Brown method) Melting Pt (deg C): 296.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.25E-016 (Modified Grain method) Subcooled liquid VP: 5.62E-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): 0.4972 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.19E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.371E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -20.766 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6347 Biowin2 (Non-Linear Model) : 0.2510 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9356 (months ) Biowin4 (Primary Survey Model) : 3.2494 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3332 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4996 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): 7.49E-011 Pa (5.62E-013 mm Hg) Log Koa (Koawin est ): 24.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4E+004 Octanol/air (Koa) model: 1.47E+012 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 = 31.6257 E-12 cm3/molecule-sec Half-Life = 0.338 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.058 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 : 5.72E+007 Log Koc: 7.757 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 = 2.386 (BCF = 243.2) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 4.19E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.992E+019 hours (1.247E+018 days) Half-Life from Model Lake : 3.264E+020 hours (1.36E+019 days) Removal In Wastewater Treatment: Total removal: 30.52 percent Total biodegradation: 0.32 percent Total sludge adsorption: 30.20 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 6.86e-010 8.12 1000 Water 8.48 1.44e+003 1000 Soil 88.9 2.88e+003 1000 Sediment 2.61 1.3e+004 0 Persistence Time: 2.93e+003 hr
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