N-Hydroxy-4-{[4-(phenylsulfanyl)phenyl]sulfonyl}-1-(2-propyn-1-yl)-4-piperidinecarboxamide
C#CCN1CCC(CC1)(C(=O)NO)S(=O)(=O)C2=CC=C(C=C2)SC3=CC=CC=C3
InChI=1S/C21H22N2O4S2/c1-2-14-23-15-12-21(13-16-23,20(24)22-25)29(26,27)19-10-8-18(9-11-19)28-17-6-4-3-5-7-17/h1,3-11,25H,12-16H2,(H,22,24)
WXNWNNKHEJMQOM-UHFFFAOYSA-N
CSID:7978530, http://www.chemspider.com/Chemical-Structure.7978530.html (accessed 12:16, Sep 27, 2023)
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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.44 (Adapted Stein & Brown method) Melting Pt (deg C): 285.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.34E-018 (Modified Grain method) Subcooled liquid VP: 2.55E-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): 62.27 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3846 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.47E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.039E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -19.996 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.756 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2815 Biowin2 (Non-Linear Model) : 0.0052 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8028 (months ) Biowin4 (Primary Survey Model) : 2.7900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3836 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6678 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): 3.4E-013 Pa (2.55E-015 mm Hg) Log Koa (Koawin est ): 21.756 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.82E+006 Octanol/air (Koa) model: 1.4E+009 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 = 132.7733 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 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 : 7.067E+005 Log Koc: 5.849 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 = 0.654 (BCF = 4.505) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 2.47E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.918E+018 hours (2.049E+017 days) Half-Life from Model Lake : 5.366E+019 hours (2.236E+018 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 1.44e-006 1.93 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
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