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2-(3-Methylphenoxy)-1-{4-[4-(methylsulfanyl)benzyl]-1-piperazinyl}ethanone
Cc1cccc(c1)OCC(=O)N2CCN(CC2)Cc3ccc(cc3)SC
InChI=1S/C21H26N2O2S/c1-17-4-3-5-19(14-17)25-16-21(24)23-12-10-22(11-13-23)15-18-6-8-20(26-2)9-7-18/h3-9,14H,10-13,15-16H2,1-2H3
ULURIRAGWIISQU-UHFFFAOYSA-N
CSID:1142477, http://www.chemspider.com/Chemical-Structure.1142477.html (accessed 01:39, Jul 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.14 (Adapted Stein & Brown method) Melting Pt (deg C): 211.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.4E-010 (Modified Grain method) Subcooled liquid VP: 3.24E-008 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): 8.653 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.628 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.25E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.916E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -13.292 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.492 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7626 Biowin2 (Non-Linear Model) : 0.7391 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9384 (months ) Biowin4 (Primary Survey Model) : 3.2392 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0271 Biowin6 (MITI Non-Linear Model): 0.0139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3048 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): 4.32E-006 Pa (3.24E-008 mm Hg) Log Koa (Koawin est ): 16.492 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.694 Octanol/air (Koa) model: 7.62E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.962 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.3979 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.847E+005 Log Koc: 5.267 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 = 1.762 (BCF = 57.78) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 1.25E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.016E+011 hours (3.757E+010 days) Half-Life from Model Lake : 9.835E+012 hours (4.098E+011 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 2.42e-007 1.3 1000 Water 9.93 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.403 1.3e+004 0 Persistence Time: 2.75e+003 hr
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