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2-[(3-Chloro-4-cyanophenyl)amino]-2-oxoethyl 5-chloro-1-(2-chlorobenzyl)-3-methyl-1H-pyrazole-4-carboxylate
Cc1c(c(n(n1)Cc2ccccc2Cl)Cl)C(=O)OCC(=O)Nc3ccc(c(c3)Cl)C#N
InChI=1S/C21H15Cl3N4O3/c1-12-19(20(24)28(27-12)10-14-4-2-3-5-16(14)22)21(30)31-11-18(29)26-15-7-6-13(9-25)17(23)8-15/h2-8H,10-11H2,1H3,(H,26,29)
JCTAYRQNAVKMGL-UHFFFAOYSA-N
CSID:4041034, http://www.chemspider.com/Chemical-Structure.4041034.html (accessed 13:56, Aug 1, 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) = 5.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 634.23 (Adapted Stein & Brown method) Melting Pt (deg C): 275.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-014 (Modified Grain method) Subcooled liquid VP: 9.33E-012 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): 0.01097 log Kow used: 5.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.020669 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.283E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.49 (KowWin est) Log Kaw used: -14.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.857 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7188 Biowin2 (Non-Linear Model) : 0.8975 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4524 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9631 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0559 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7879 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): 1.24E-009 Pa (9.33E-012 mm Hg) Log Koa (Koawin est ): 19.857 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41E+003 Octanol/air (Koa) model: 1.77E+007 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 = 41.4042 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.100 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 : 8048 Log Koc: 3.906 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.281E-002 L/mol-sec Kb Half-Life at pH 8: 86.434 days Kb Half-Life at pH 7: 2.366 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.531 (BCF = 3393) log Kow used: 5.49 (estimated) Volatilization from Water: Henry LC: 1.05E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.219E+013 hours (5.078E+011 days) Half-Life from Model Lake : 1.33E+014 hours (5.54E+012 days) Removal In Wastewater Treatment: Total removal: 88.15 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.41 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 2.4e-005 6.2 1000 Water 1.99 4.32e+003 1000 Soil 71.1 8.64e+003 1000 Sediment 26.9 3.89e+004 0 Persistence Time: 1.11e+004 hr
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