Try beta.chemspider
2-{[5-(4-Methoxybenzyl)-1H-1,2,4-triazol-3-yl]sulfanyl}-1-(4-phenyl-1-piperazinyl)ethanone
COc1ccc(cc1)Cc2[nH]nc(n2)SCC(=O)N3CCN(CC3)c4ccccc4
InChI=1S/C22H25N5O2S/c1-29-19-9-7-17(8-10-19)15-20-23-22(25-24-20)30-16-21(28)27-13-11-26(12-14-27)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,23,24,25)
JVSTWNKURSMSCF-UHFFFAOYSA-N
CSID:2230951, http://www.chemspider.com/Chemical-Structure.2230951.html (accessed 11:41, May 8, 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) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.45 (Adapted Stein & Brown method) Melting Pt (deg C): 266.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-014 (Modified Grain method) Subcooled liquid VP: 2.91E-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): 4.77 log Kow used: 3.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 60.959 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.606E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.12 (KowWin est) Log Kaw used: -17.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.440 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8655 Biowin2 (Non-Linear Model) : 0.8897 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8432 (months ) Biowin4 (Primary Survey Model) : 3.1676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1639 Biowin6 (MITI Non-Linear Model): 0.0025 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9247 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): 3.88E-009 Pa (2.91E-011 mm Hg) Log Koa (Koawin est ): 20.440 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 773 Octanol/air (Koa) model: 6.76E+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 = 225.8694 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.568 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 : 5.196E+005 Log Koc: 5.716 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 = 1.699 (BCF = 50.04) log Kow used: 3.12 (estimated) Volatilization from Water: Henry LC: 1.17E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.03E+016 hours (4.291E+014 days) Half-Life from Model Lake : 1.123E+017 hours (4.681E+015 days) Removal In Wastewater Treatment: Total removal: 6.85 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.72 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 3.31e-008 1.14 1000 Water 10.2 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 0.341 1.3e+004 0 Persistence Time: 2.73e+003 hr
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