Try beta.chemspider
2-(4-Chlorophenyl)-3-[2-(1-piperidinyl)ethyl]-1,3-thiazolidin-4-one
c1cc(ccc1C2N(C(=O)CS2)CCN3CCCCC3)Cl
InChI=1S/C16H21ClN2OS/c17-14-6-4-13(5-7-14)16-19(15(20)12-21-16)11-10-18-8-2-1-3-9-18/h4-7,16H,1-3,8-12H2
NSTHRLYHVLODBU-UHFFFAOYSA-N
CSID:2156097, http://www.chemspider.com/Chemical-Structure.2156097.html (accessed 03:14, Jul 15, 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) = 2.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.95 (Adapted Stein & Brown method) Melting Pt (deg C): 189.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.76E-009 (Modified Grain method) Subcooled liquid VP: 4.65E-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): 24.74 log Kow used: 2.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 706.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.514E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.99 (KowWin est) Log Kaw used: -9.829 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.819 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4154 Biowin2 (Non-Linear Model) : 0.0410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9656 (months ) Biowin4 (Primary Survey Model) : 3.1311 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0339 Biowin6 (MITI Non-Linear Model): 0.0179 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2257 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): 6.2E-005 Pa (4.65E-007 mm Hg) Log Koa (Koawin est ): 12.819 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0484 Octanol/air (Koa) model: 1.62 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.636 Mackay model : 0.795 Octanol/air (Koa) model: 0.992 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.5552 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.715 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.31E+004 Log Koc: 4.635 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 = 1.598 (BCF = 39.67) log Kow used: 2.99 (estimated) Volatilization from Water: Henry LC: 3.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.907E+008 hours (1.211E+007 days) Half-Life from Model Lake : 3.171E+009 hours (1.321E+008 days) Removal In Wastewater Treatment: Total removal: 5.61 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.48 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 6.31e-005 1.52 1000 Water 10.8 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.263 1.3e+004 0 Persistence Time: 2.67e+003 hr
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