4-{[4-(1-Piperidinylsulfonyl)phenyl]sulfonyl}morpholine
c1cc(ccc1S(=O)(=O)N2CCCCC2)S(=O)(=O)N3CCOCC3
InChI=1S/C15H22N2O5S2/c18-23(19,16-8-2-1-3-9-16)14-4-6-15(7-5-14)24(20,21)17-10-12-22-13-11-17/h4-7H,1-3,8-13H2
SWJQQWYOUXWVQV-UHFFFAOYSA-N
CSID:987517, http://www.chemspider.com/Chemical-Structure.987517.html (accessed 18:58, Apr 19, 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) = 2.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.25 (Adapted Stein & Brown method) Melting Pt (deg C): 219.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-010 (Modified Grain method) Subcooled liquid VP: 1.19E-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): 6.363 log Kow used: 2.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1676.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.44E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.821E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.09 (KowWin est) Log Kaw used: -9.653 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.743 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2219 Biowin2 (Non-Linear Model) : 0.0032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3630 (weeks-months) Biowin4 (Primary Survey Model) : 3.2977 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1900 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8830 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): 1.59E-006 Pa (1.19E-008 mm Hg) Log Koa (Koawin est ): 11.743 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.89 Octanol/air (Koa) model: 0.136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.993 Octanol/air (Koa) model: 0.916 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 100.5153 E-12 cm3/molecule-sec Half-Life = 0.106 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.277 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1364 Log Koc: 3.135 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 = 0.913 (BCF = 8.179) log Kow used: 2.09 (estimated) Volatilization from Water: Henry LC: 5.44E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.083E+008 hours (8.678E+006 days) Half-Life from Model Lake : 2.272E+009 hours (9.467E+007 days) Removal In Wastewater Treatment: Total removal: 2.34 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.24 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 0.00522 2.55 1000 Water 21.7 900 1000 Soil 78.2 1.8e+003 1000 Sediment 0.0937 8.1e+003 0 Persistence Time: 1.43e+003 hr
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