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3,5-Dimethyl-N-[2-(2-methyl-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)-2-oxoethyl]-1,2-oxazole-4-sulfonamide
O=S(=O)(c1c(onc1C)C)NCC(=O)N3CCc2nc(sc2C3)C
InChI=1S/C14H18N4O4S2/c1-8-14(9(2)22-17-8)24(20,21)15-6-13(19)18-5-4-11-12(7-18)23-10(3)16-11/h15H,4-7H2,1-3H3
NRDBHNFKBJDIRN-UHFFFAOYSA-N
CSID:6373315, http://www.chemspider.com/Chemical-Structure.6373315.html (accessed 23:01, Jun 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) = 1.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.92 (Adapted Stein & Brown method) Melting Pt (deg C): 223.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-011 (Modified Grain method) Subcooled liquid VP: 7.19E-009 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): 582 log Kow used: 1.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3124.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.531E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.06 (KowWin est) Log Kaw used: -13.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8907 Biowin2 (Non-Linear Model) : 0.8312 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1766 (months ) Biowin4 (Primary Survey Model) : 3.3816 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0714 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8890 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): 9.59E-007 Pa (7.19E-009 mm Hg) Log Koa (Koawin est ): 14.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13 Octanol/air (Koa) model: 201 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.4423 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.184 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.08E+004 Log Koc: 4.318 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 = 0.114 (BCF = 1.301) log Kow used: 1.06 (estimated) Volatilization from Water: Henry LC: 3.42E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.295E+012 hours (1.373E+011 days) Half-Life from Model Lake : 3.594E+013 hours (1.498E+012 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 6.55e-007 1.45 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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