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- Double-bond stereo
4-{(E)-[(2E)-2-Chloro-3-phenyl-2-propen-1-ylidene]amino}-5-(3-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
c1ccc(cc1)/C=C(\C=N\n2c(n[nH]c2=S)c3cccnc3)/Cl
InChI=1S/C16H12ClN5S/c17-14(9-12-5-2-1-3-6-12)11-19-22-15(20-21-16(22)23)13-7-4-8-18-10-13/h1-11H,(H,21,23)/b14-9+,19-11+
CEMGITWZZWBWGS-XDUHZVATSA-N
CSID:5274993, http://www.chemspider.com/Chemical-Structure.5274993.html (accessed 13:31, May 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.89 (Adapted Stein & Brown method) Melting Pt (deg C): 234.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-011 (Modified Grain method) Subcooled liquid VP: 1.86E-009 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): 1.282 log Kow used: 4.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.7274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.649E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.37 (KowWin est) Log Kaw used: -9.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4469 Biowin2 (Non-Linear Model) : 0.0283 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0785 (months ) Biowin4 (Primary Survey Model) : 3.2401 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3077 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5824 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): 2.48E-007 Pa (1.86E-009 mm Hg) Log Koa (Koawin est ): 14.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.1 Octanol/air (Koa) model: 38.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.8373 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.495 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.951950 E-17 cm3/molecule-sec Half-Life = 0.587 Days (at 7E11 mol/cm3) Half-Life = 14.091 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.366E+005 Log Koc: 5.374 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 = 2.666 (BCF = 463.7) log Kow used: 4.37 (estimated) Volatilization from Water: Henry LC: 3.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.941E+008 hours (1.226E+007 days) Half-Life from Model Lake : 3.209E+009 hours (1.337E+008 days) Removal In Wastewater Treatment: Total removal: 49.06 percent Total biodegradation: 0.47 percent Total sludge adsorption: 48.59 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 0.01 2.47 1000 Water 8.63 1.44e+003 1000 Soil 85.1 2.88e+003 1000 Sediment 6.29 1.3e+004 0 Persistence Time: 2.73e+003 hr
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