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4-{2-[(2-Chlorophenyl)sulfanyl]-5-methylphenyl}-1,2,3,6-tetrahydropyridine
Clc3ccccc3Sc1ccc(cc1/C2=C/CNCC2)C
InChI=1S/C18H18ClNS/c1-13-6-7-17(21-18-5-3-2-4-16(18)19)15(12-13)14-8-10-20-11-9-14/h2-8,12,20H,9-11H2,1H3
VPFHQAFQSMMVFA-UHFFFAOYSA-N
CSID:9430559, http://www.chemspider.com/Chemical-Structure.9430559.html (accessed 07:38, Apr 25, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 431.59 (Adapted Stein & Brown method) Melting Pt (deg C): 171.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.28E-008 (Modified Grain method) Subcooled liquid VP: 1.4E-006 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): 0.4858 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0415 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.22E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.662E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -6.881 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.111 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6233 Biowin2 (Non-Linear Model) : 0.1412 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2441 (months ) Biowin4 (Primary Survey Model) : 3.2014 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0237 Biowin6 (MITI Non-Linear Model): 0.0054 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8622 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): 0.000187 Pa (1.4E-006 mm Hg) Log Koa (Koawin est ): 13.111 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0161 Octanol/air (Koa) model: 3.17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.367 Mackay model : 0.563 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 188.7131 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.680 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.581E+005 Log Koc: 5.818 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 = 4.094 (BCF = 1.243e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 3.22E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.232E+005 hours (1.346E+004 days) Half-Life from Model Lake : 3.525E+006 hours (1.469E+005 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.00244 0.253 1000 Water 2.33 1.44e+003 1000 Soil 36.6 2.88e+003 1000 Sediment 61.1 1.3e+004 0 Persistence Time: 4.26e+003 hr
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