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5-(1,5-Diphenyl-1H-pyrazol-4-yl)-4-ethyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCn1c(n[nH]c1=S)c2cnn(c2c3ccccc3)c4ccccc4
InChI=1S/C19H17N5S/c1-2-23-18(21-22-19(23)25)16-13-20-24(15-11-7-4-8-12-15)17(16)14-9-5-3-6-10-14/h3-13H,2H2,1H3,(H,22,25)
PSXAOQALXBDAKI-UHFFFAOYSA-N
CSID:1219254, http://www.chemspider.com/Chemical-Structure.1219254.html (accessed 01:37, Apr 30, 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) = 4.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 595.66 (Adapted Stein & Brown method) Melting Pt (deg C): 257.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.79E-013 (Modified Grain method) Subcooled liquid VP: 9.57E-011 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): 0.5026 log Kow used: 4.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.087186 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.538E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.81 (KowWin est) Log Kaw used: -12.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0485 Biowin2 (Non-Linear Model) : 0.9874 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4212 (weeks-months) Biowin4 (Primary Survey Model) : 3.5617 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0546 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3987 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): 1.28E-008 Pa (9.57E-011 mm Hg) Log Koa (Koawin est ): 17.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 235 Octanol/air (Koa) model: 2.79E+004 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 = 201.2890 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.638 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 : 7.009E+004 Log Koc: 4.846 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 = 3.002 (BCF = 1006) log Kow used: 4.81 (estimated) Volatilization from Water: Henry LC: 1.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.851E+010 hours (3.271E+009 days) Half-Life from Model Lake : 8.565E+011 hours (3.569E+010 days) Removal In Wastewater Treatment: Total removal: 70.78 percent Total biodegradation: 0.63 percent Total sludge adsorption: 70.15 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 0.00141 1.28 1000 Water 9.11 900 1000 Soil 77.1 1.8e+003 1000 Sediment 13.7 8.1e+003 0 Persistence Time: 2.08e+003 hr
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