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[4-(3-Chlorophenyl)-1-piperazinyl](4-ethoxy-3-methoxyphenyl)methanethione
CCOc1ccc(cc1OC)C(=S)N2CCN(CC2)c3cccc(c3)Cl
InChI=1S/C20H23ClN2O2S/c1-3-25-18-8-7-15(13-19(18)24-2)20(26)23-11-9-22(10-12-23)17-6-4-5-16(21)14-17/h4-8,13-14H,3,9-12H2,1-2H3
LYFRFFZFZPMPOU-UHFFFAOYSA-N
CSID:4101476, http://www.chemspider.com/Chemical-Structure.4101476.html (accessed 18:34, May 6, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.20 (Adapted Stein & Brown method) Melting Pt (deg C): 203.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-009 (Modified Grain method) Subcooled liquid VP: 8.17E-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): 2.566 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.0686 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.43E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.105E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -9.742 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.592 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6477 Biowin2 (Non-Linear Model) : 0.6004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7034 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1742 Biowin6 (MITI Non-Linear Model): 0.0174 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1341 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): 1.09E-005 Pa (8.17E-008 mm Hg) Log Koa (Koawin est ): 14.592 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.275 Octanol/air (Koa) model: 95.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 259.8154 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.641 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4702 Log Koc: 3.672 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 = 3.033 (BCF = 1080) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 4.43E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.613E+008 hours (1.089E+007 days) Half-Life from Model Lake : 2.851E+009 hours (1.188E+008 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.000102 0.988 1000 Water 3.16 4.32e+003 1000 Soil 85.9 8.64e+003 1000 Sediment 10.9 3.89e+004 0 Persistence Time: 9.06e+003 hr
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