Try beta.chemspider
N-(3,5-Dichloro-2-pyridinyl)-2-{[4-isopropyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CC(C)n1c(nnc1SCC(=O)Nc2c(cc(cn2)Cl)Cl)c3ccc(cc3)OC
InChI=1S/C19H19Cl2N5O2S/c1-11(2)26-18(12-4-6-14(28-3)7-5-12)24-25-19(26)29-10-16(27)23-17-15(21)8-13(20)9-22-17/h4-9,11H,10H2,1-3H3,(H,22,23,27)
OIDAXGMQXNXZCQ-UHFFFAOYSA-N
CSID:3987984, http://www.chemspider.com/Chemical-Structure.3987984.html (accessed 05:37, May 4, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 617.46 (Adapted Stein & Brown method) Melting Pt (deg C): 267.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-014 (Modified Grain method) Subcooled liquid VP: 2.58E-011 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): 0.504 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.074 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.625E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -16.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3548 Biowin2 (Non-Linear Model) : 0.0156 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4598 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1282 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2836 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6684 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): 3.44E-009 Pa (2.58E-011 mm Hg) Log Koa (Koawin est ): 20.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 872 Octanol/air (Koa) model: 1.47E+008 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 = 24.1263 E-12 cm3/molecule-sec Half-Life = 0.443 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.320 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 : 5.951E+005 Log Koc: 5.775 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 = 2.416 (BCF = 260.6) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 4.58E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.719E+015 hours (1.133E+014 days) Half-Life from Model Lake : 2.966E+016 hours (1.236E+015 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 4.92e-008 10.6 1000 Water 4 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 1.96 3.89e+004 0 Persistence Time: 8.16e+003 hr
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