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4-(4-Ethoxy-2-nitrophenyl)-5-(4-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCOc1ccc(c(c1)[N+](=O)[O-])n2c(n[nH]c2=S)c3ccncc3
InChI=1S/C15H13N5O3S/c1-2-23-11-3-4-12(13(9-11)20(21)22)19-14(17-18-15(19)24)10-5-7-16-8-6-10/h3-9H,2H2,1H3,(H,18,24)
LUGUEJZTECNFNW-UHFFFAOYSA-N
CSID:1056619, http://www.chemspider.com/Chemical-Structure.1056619.html (accessed 14:24, Apr 26, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.41 (Adapted Stein & Brown method) Melting Pt (deg C): 244.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.19E-012 (Modified Grain method) Subcooled liquid VP: 5.18E-010 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): 0.9497 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.042E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -10.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4665 Biowin2 (Non-Linear Model) : 0.2546 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9443 (months ) Biowin4 (Primary Survey Model) : 3.5078 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1012 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1516 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): 6.91E-008 Pa (5.18E-010 mm Hg) Log Koa (Koawin est ): 14.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 43.4 Octanol/air (Koa) model: 60.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.8324 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.495 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 : 3328 Log Koc: 3.522 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 = 2.424 (BCF = 265.3) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 1.14E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.517E+008 hours (3.965E+007 days) Half-Life from Model Lake : 1.038E+010 hours (4.326E+008 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.0121 2.99 1000 Water 9.14 1.44e+003 1000 Soil 87.7 2.88e+003 1000 Sediment 3.17 1.3e+004 0 Persistence Time: 2.65e+003 hr
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