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4-Chloro-N-[5-chloro-2-(1H-1,2,4-triazol-1-yl)phenyl]-2-pyridinecarboxamide
Clc1cc(ncc1)C(=O)Nc2cc(Cl)ccc2n3ncnc3
InChI=1S/C14H9Cl2N5O/c15-9-1-2-13(21-8-17-7-19-21)11(5-9)20-14(22)12-6-10(16)3-4-18-12/h1-8H,(H,20,22)
WGKPJKCYPOZGGZ-UHFFFAOYSA-N
CSID:7408355, http://www.chemspider.com/Chemical-Structure.7408355.html (accessed 05:19, May 18, 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) = 1.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.08 (Adapted Stein & Brown method) Melting Pt (deg C): 219.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-010 (Modified Grain method) Subcooled liquid VP: 1.21E-008 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): 187.9 log Kow used: 1.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2489.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.05E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.387E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.89 (KowWin est) Log Kaw used: -16.432 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.322 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2792 Biowin2 (Non-Linear Model) : 0.0089 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7791 (months ) Biowin4 (Primary Survey Model) : 3.2216 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1108 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6587 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): 1.61E-006 Pa (1.21E-008 mm Hg) Log Koa (Koawin est ): 18.322 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.86 Octanol/air (Koa) model: 5.15E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.985 Mackay model : 0.993 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4496 E-12 cm3/molecule-sec Half-Life = 1.658 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.901 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.991E+004 Log Koc: 4.299 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 = 0.755 (BCF = 5.683) log Kow used: 1.89 (estimated) Volatilization from Water: Henry LC: 9.05E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.183E+015 hours (4.928E+013 days) Half-Life from Model Lake : 1.29E+016 hours (5.376E+014 days) Removal In Wastewater Treatment: Total removal: 2.16 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.06 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 7.37e-010 39.8 1000 Water 25.6 1.44e+003 1000 Soil 74.3 2.88e+003 1000 Sediment 0.0894 1.3e+004 0 Persistence Time: 1.79e+003 hr
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