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4-({4-[(4-Amino-2-butyn-1-yl)oxy]phenyl}sulfonyl)-N-hydroxy-2,2-dimethyl-3-thiomorpholinecarboxamide
O=S(=O)(N1C(C(=O)NO)C(SCC1)(C)C)c2ccc(OCC#CCN)cc2
InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)
AANXPIMDONQTQF-UHFFFAOYSA-N
CSID:8020350, http://www.chemspider.com/Chemical-Structure.8020350.html (accessed 15:52, May 11, 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) = -0.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.02 (Adapted Stein & Brown method) Melting Pt (deg C): 276.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-017 (Modified Grain method) Subcooled liquid VP: 9.87E-015 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): 294 log Kow used: -0.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28769 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Ethers Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.21E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.054E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.44 (KowWin est) Log Kaw used: -20.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6525 Biowin2 (Non-Linear Model) : 0.2265 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0396 (months ) Biowin4 (Primary Survey Model) : 3.2181 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0375 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1677 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): 1.32E-012 Pa (9.87E-015 mm Hg) Log Koa (Koawin est ): 19.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.28E+006 Octanol/air (Koa) model: 1.8E+007 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 = 110.8042 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.158 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) 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 : 4.658E+004 Log Koc: 4.668 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 = 0.500 (BCF = 3.162) log Kow used: -0.44 (estimated) Volatilization from Water: Henry LC: 1.21E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.839E+018 hours (4.1E+017 days) Half-Life from Model Lake : 1.073E+020 hours (4.472E+018 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.49e-007 2.32 1000 Water 49.2 1.44e+003 1000 Soil 50.7 2.88e+003 1000 Sediment 0.096 1.3e+004 0 Persistence Time: 1.17e+003 hr
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