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1-(3-Chlorophenyl)-3-{[1-(1-phenylethyl)-3-pyrrolidinyl]methyl}thiourea
CC(c1ccccc1)N2CCC(C2)CNC(=S)Nc3cccc(c3)Cl
InChI=1S/C20H24ClN3S/c1-15(17-6-3-2-4-7-17)24-11-10-16(14-24)13-22-20(25)23-19-9-5-8-18(21)12-19/h2-9,12,15-16H,10-11,13-14H2,1H3,(H2,22,23,25)
UEAXCDRBRBTKKU-UHFFFAOYSA-N
CSID:3752944, http://www.chemspider.com/Chemical-Structure.3752944.html (accessed 07:29, May 2, 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) = 4.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 475.51 (Adapted Stein & Brown method) Melting Pt (deg C): 201.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-009 (Modified Grain method) Subcooled liquid VP: 1.14E-007 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): 4.538 log Kow used: 4.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.083222 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.77E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.702E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.68 (KowWin est) Log Kaw used: -9.498 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5201 Biowin2 (Non-Linear Model) : 0.1141 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8792 (months ) Biowin4 (Primary Survey Model) : 3.0652 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1667 Biowin6 (MITI Non-Linear Model): 0.0023 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1907 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): 1.52E-005 Pa (1.14E-007 mm Hg) Log Koa (Koawin est ): 14.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.197 Octanol/air (Koa) model: 37 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.877 Mackay model : 0.94 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.4178 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.613 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.909 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.906E+004 Log Koc: 4.691 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 = 2.904 (BCF = 802.4) log Kow used: 4.68 (estimated) Volatilization from Water: Henry LC: 7.77E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.457E+008 hours (6.071E+006 days) Half-Life from Model Lake : 1.59E+009 hours (6.623E+007 days) Removal In Wastewater Treatment: Total removal: 65.05 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.46 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 0.000372 1.23 1000 Water 7.28 1.44e+003 1000 Soil 81.9 2.88e+003 1000 Sediment 10.9 1.3e+004 0 Persistence Time: 3.18e+003 hr
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