Try beta.chemspider
Methyl 4-chloro-3-[({[5-(2,4-dichlorophenyl)-4-ethyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoate
CCn1c(nnc1SCC(=O)Nc2cc(ccc2Cl)C(=O)OC)c3ccc(cc3Cl)Cl
InChI=1S/C20H17Cl3N4O3S/c1-3-27-18(13-6-5-12(21)9-15(13)23)25-26-20(27)31-10-17(28)24-16-8-11(19(29)30-2)4-7-14(16)22/h4-9H,3,10H2,1-2H3,(H,24,28)
FNTSKRUEPIEXRV-UHFFFAOYSA-N
CSID:2725943, http://www.chemspider.com/Chemical-Structure.2725943.html (accessed 04:45, Apr 25, 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) = 5.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.83 (Adapted Stein & Brown method) Melting Pt (deg C): 283.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-015 (Modified Grain method) Subcooled liquid VP: 3.2E-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): 0.0349 log Kow used: 5.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20971 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.291E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.05 (KowWin est) Log Kaw used: -15.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.110 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3467 Biowin2 (Non-Linear Model) : 0.0334 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5609 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0650 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1369 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4465 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): 4.27E-010 Pa (3.2E-012 mm Hg) Log Koa (Koawin est ): 20.110 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.03E+003 Octanol/air (Koa) model: 3.16E+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 = 8.3739 E-12 cm3/molecule-sec Half-Life = 1.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.328 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 : 4.104E+005 Log Koc: 5.613 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.522E-001 L/mol-sec Kb Half-Life at pH 8: 22.776 days Kb Half-Life at pH 7: 227.763 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.189 (BCF = 1546) log Kow used: 5.05 (estimated) Volatilization from Water: Henry LC: 2.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.145E+013 hours (2.56E+012 days) Half-Life from Model Lake : 6.704E+014 hours (2.793E+013 days) Removal In Wastewater Treatment: Total removal: 79.23 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.54 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 1.72e-005 30.6 1000 Water 2.82 4.32e+003 1000 Soil 81.9 8.64e+003 1000 Sediment 15.3 3.89e+004 0 Persistence Time: 9.6e+003 hr
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