Try beta.chemspider
1-[1-(2-Chlorobenzyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-[(6,8-dichloro[1,2,4]triazolo[4,3-a]pyridin-3-yl)sulfanyl]ethanone
Cc1cc(c(n1Cc2ccccc2Cl)C)C(=O)CSc3nnc4n3cc(cc4Cl)Cl
InChI=1S/C21H17Cl3N4OS/c1-12-7-16(13(2)27(12)9-14-5-3-4-6-17(14)23)19(29)11-30-21-26-25-20-18(24)8-15(22)10-28(20)21/h3-8,10H,9,11H2,1-2H3
UOSMTSQYRVSRCO-UHFFFAOYSA-N
CSID:3196157, http://www.chemspider.com/Chemical-Structure.3196157.html (accessed 16:41, Jul 7, 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) = 7.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 580.95 (Adapted Stein & Brown method) Melting Pt (deg C): 250.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-013 (Modified Grain method) Subcooled liquid VP: 2.31E-010 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): 0.0008447 log Kow used: 7.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.106E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.09 (KowWin est) Log Kaw used: -14.678 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.768 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0880 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3469 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5002 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4449 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1555 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): 3.08E-008 Pa (2.31E-010 mm Hg) Log Koa (Koawin est ): 21.768 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97.4 Octanol/air (Koa) model: 1.44E+009 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 = 157.1288 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.817 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.009E+007 Log Koc: 7.004 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 = 3.843 (BCF = 6962) log Kow used: 7.09 (estimated) Volatilization from Water: Henry LC: 5.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.5E+013 hours (1.042E+012 days) Half-Life from Model Lake : 2.727E+014 hours (1.136E+013 days) Removal In Wastewater Treatment: Total removal: 93.88 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.10 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 3.08e-007 1.63 1000 Water 0.645 4.32e+003 1000 Soil 53.4 8.64e+003 1000 Sediment 46 3.89e+004 0 Persistence Time: 1.48e+004 hr
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