Try beta.chemspider
3,5-Dimethyl-1-{[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonyl}piperidine
Cc1nc(cs1)c2cccc(c2)S(=O)(=O)N3CC(CC(C3)C)C
InChI=1S/C17H22N2O2S2/c1-12-7-13(2)10-19(9-12)23(20,21)16-6-4-5-15(8-16)17-11-22-14(3)18-17/h4-6,8,11-13H,7,9-10H2,1-3H3
XPUHWAAOQJNCOE-UHFFFAOYSA-N
CSID:3013675, http://www.chemspider.com/Chemical-Structure.3013675.html (accessed 01:52, Jul 4, 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) = 4.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.28 (Adapted Stein & Brown method) Melting Pt (deg C): 206.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.34E-010 (Modified Grain method) Subcooled liquid VP: 6.09E-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): 0.793 log Kow used: 4.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90697 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.269E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.55 (KowWin est) Log Kaw used: -8.040 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6354 Biowin2 (Non-Linear Model) : 0.1992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3498 (weeks-months) Biowin4 (Primary Survey Model) : 3.2735 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1631 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4531 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): 8.12E-006 Pa (6.09E-008 mm Hg) Log Koa (Koawin est ): 12.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.369 Octanol/air (Koa) model: 0.955 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.93 Mackay model : 0.967 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 32.8274 E-12 cm3/molecule-sec Half-Life = 0.326 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.910 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.772E+005 Log Koc: 5.249 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 = 2.807 (BCF = 641.5) log Kow used: 4.55 (estimated) Volatilization from Water: Henry LC: 2.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.915E+006 hours (2.048E+005 days) Half-Life from Model Lake : 5.362E+007 hours (2.234E+006 days) Removal In Wastewater Treatment: Total removal: 58.63 percent Total biodegradation: 0.54 percent Total sludge adsorption: 58.09 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 0.027 7.82 1000 Water 10.4 900 1000 Soil 80.9 1.8e+003 1000 Sediment 8.71 8.1e+003 0 Persistence Time: 1.88e+003 hr
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