2-{1-[2-(Phenylsulfanyl)ethyl]-4-piperidinyl}-1,3-benzothiazole
c1ccc(cc1)SCCN2CCC(CC2)c3nc4ccccc4s3
InChI=1S/C20H22N2S2/c1-2-6-17(7-3-1)23-15-14-22-12-10-16(11-13-22)20-21-18-8-4-5-9-19(18)24-20/h1-9,16H,10-15H2
CGMMNFYWUIYTTR-UHFFFAOYSA-N
CSID:17488963, http://www.chemspider.com/Chemical-Structure.17488963.html (accessed 15:10, Apr 20, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.92 (Adapted Stein & Brown method) Melting Pt (deg C): 206.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.53E-010 (Modified Grain method) Subcooled liquid VP: 6.22E-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): 1.282 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30407 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.98E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.740E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -10.612 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.072 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5563 Biowin2 (Non-Linear Model) : 0.1333 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1081 (months ) Biowin4 (Primary Survey Model) : 2.9846 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1855 Biowin6 (MITI Non-Linear Model): 0.0045 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3889 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): 8.29E-006 Pa (6.22E-008 mm Hg) Log Koa (Koawin est ): 16.072 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.362 Octanol/air (Koa) model: 2.9E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.9520 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.904 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.705E+006 Log Koc: 6.569 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 = 3.506 (BCF = 3205) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 5.98E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.843E+009 hours (7.681E+007 days) Half-Life from Model Lake : 2.011E+010 hours (8.379E+008 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 3.93e-005 1.81 1000 Water 4.22 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33.5 1.3e+004 0 Persistence Time: 4.22e+003 hr
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