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- Double-bond stereo
(3E)-1-(4-Chlorophenyl)-4-(1,3-diphenyl-1H-pyrazol-4-yl)-3-(5-thioxo-2,5-dihydro-1H-1,2,4-triazol-3-yl)-3-buten-1-one
c1ccc(cc1)c2c(cn(n2)c3ccccc3)/C=C(\CC(=O)c4ccc(cc4)Cl)/c5[nH][nH]c(=S)n5
InChI=1S/C27H20ClN5OS/c28-22-13-11-18(12-14-22)24(34)16-20(26-29-27(35)31-30-26)15-21-17-33(23-9-5-2-6-10-23)32-25(21)19-7-3-1-4-8-19/h1-15,17H,16H2,(H2,29,30,31,35)/b20-15+
CEQGIOJAWDVIJI-HMMYKYKNSA-N
CSID:20575437, http://www.chemspider.com/Chemical-Structure.20575437.html (accessed 15:53, Jun 16, 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) = 6.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 796.51 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.94E-020 (Modified Grain method) Subcooled liquid VP: 4.07E-016 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): 0.001175 log Kow used: 6.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00089014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.36E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.428E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.79 (KowWin est) Log Kaw used: -16.659 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5910 Biowin2 (Non-Linear Model) : 0.0505 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9136 (months ) Biowin4 (Primary Survey Model) : 2.9515 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.8396 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0007 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): 5.43E-014 Pa (4.07E-016 mm Hg) Log Koa (Koawin est ): 23.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53E+007 Octanol/air (Koa) model: 6.9E+010 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 = 245.8048 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.522 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 1.817E+006 Log Koc: 6.259 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 = 3.688 (BCF = 4871) log Kow used: 6.79 (estimated) Volatilization from Water: Henry LC: 5.36E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.438E+015 hours (1.016E+014 days) Half-Life from Model Lake : 2.659E+016 hours (1.108E+015 days) Removal In Wastewater Treatment: Total removal: 93.73 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.95 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 0.00384 0.688 1000 Water 1.55 1.44e+003 1000 Soil 37 2.88e+003 1000 Sediment 61.5 1.3e+004 0 Persistence Time: 5.1e+003 hr
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