Try beta.chemspider
2-{[5-(4-Chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenyl-1-piperazinyl)ethanone
c1ccc(cc1)N2CCN(CC2)C(=O)CSc3nc([nH]n3)c4ccc(cc4)Cl
InChI=1S/C20H20ClN5OS/c21-16-8-6-15(7-9-16)19-22-20(24-23-19)28-14-18(27)26-12-10-25(11-13-26)17-4-2-1-3-5-17/h1-9H,10-14H2,(H,22,23,24)
MWTQRFKCQTUQAY-UHFFFAOYSA-N
CSID:1652994, http://www.chemspider.com/Chemical-Structure.1652994.html (accessed 10:50, May 14, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 612.98 (Adapted Stein & Brown method) Melting Pt (deg C): 265.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.81E-014 (Modified Grain method) Subcooled liquid VP: 3.38E-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): 4.748 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88.631 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.959E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -16.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.478 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5010 Biowin2 (Non-Linear Model) : 0.0680 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7908 (months ) Biowin4 (Primary Survey Model) : 3.0075 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2690 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3037 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): 4.51E-009 Pa (3.38E-011 mm Hg) Log Koa (Koawin est ): 19.478 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 666 Octanol/air (Koa) model: 7.38E+006 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 = 198.8961 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.645 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 : 6.543E+005 Log Koc: 5.816 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 = 1.755 (BCF = 56.9) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 1.26E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.454E+014 hours (3.939E+013 days) Half-Life from Model Lake : 1.031E+016 hours (4.297E+014 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 3.02e-007 1.29 1000 Water 9.96 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 0.395 1.3e+004 0 Persistence Time: 2.75e+003 hr
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