Try beta.chemspider
N-Methyl-4-(4-methyl-1,1-dioxido-3-oxo-1,2-thiazolidin-2-yl)-N-[2-(4-pyridinyl)ethyl]benzenesulfonamide
CC1CS(=O)(=O)N(C1=O)c2ccc(cc2)S(=O)(=O)N(C)CCc3ccncc3
InChI=1S/C18H21N3O5S2/c1-14-13-27(23,24)21(18(14)22)16-3-5-17(6-4-16)28(25,26)20(2)12-9-15-7-10-19-11-8-15/h3-8,10-11,14H,9,12-13H2,1-2H3
ZRKAKYHOSZUPDZ-UHFFFAOYSA-N
CSID:20519373, http://www.chemspider.com/Chemical-Structure.20519373.html (accessed 00:23, May 27, 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.57 (Adapted Stein & Brown method) Melting Pt (deg C): 262.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-013 (Modified Grain method) Subcooled liquid VP: 4.68E-011 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): 5409 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2764.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.09E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.195E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -13.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4460 Biowin2 (Non-Linear Model) : 0.0169 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9743 (months ) Biowin4 (Primary Survey Model) : 3.1495 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4888 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3782 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): 6.24E-009 Pa (4.68E-011 mm Hg) Log Koa (Koawin est ): 14.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 481 Octanol/air (Koa) model: 63.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 36.5313 E-12 cm3/molecule-sec Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.513 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9247 Log Koc: 3.966 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 = 0.117 (BCF = 1.31) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 1.09E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.105E+012 hours (4.606E+010 days) Half-Life from Model Lake : 1.206E+013 hours (5.024E+011 days) Removal In Wastewater Treatment: Total removal: 1.89 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 0.000393 7.03 1000 Water 42.5 1.44e+003 1000 Soil 57.4 2.88e+003 1000 Sediment 0.0921 1.3e+004 0 Persistence Time: 1.3e+003 hr
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