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6-Chloro-2-{[(4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}imidazo[1,2-a]pyridine
CCn1cnnc1SCc2cn3cc(ccc3n2)Cl
InChI=1S/C12H12ClN5S/c1-2-17-8-14-16-12(17)19-7-10-6-18-5-9(13)3-4-11(18)15-10/h3-6,8H,2,7H2,1H3
JANYNORIVNKMLY-UHFFFAOYSA-N
CSID:10896222, http://www.chemspider.com/Chemical-Structure.10896222.html (accessed 21:41, Jul 5, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 459.70 (Adapted Stein & Brown method) Melting Pt (deg C): 193.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-009 (Modified Grain method) Subcooled liquid VP: 2.82E-007 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): 12.67 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 47.538 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.17E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.452E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -10.887 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.427 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4253 Biowin2 (Non-Linear Model) : 0.0400 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3434 (weeks-months) Biowin4 (Primary Survey Model) : 3.2586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1204 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1043 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): 3.76E-005 Pa (2.82E-007 mm Hg) Log Koa (Koawin est ): 14.427 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0798 Octanol/air (Koa) model: 65.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.742 Mackay model : 0.865 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4184 E-12 cm3/molecule-sec Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.430 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.803 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.813E+004 Log Koc: 4.581 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 = 2.025 (BCF = 106) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 3.17E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.166E+009 hours (1.319E+008 days) Half-Life from Model Lake : 3.453E+010 hours (1.439E+009 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 1.18e-005 6.86 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.92 8.1e+003 0 Persistence Time: 1.84e+003 hr
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