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N-[3-(4-Morpholinylsulfonyl)phenyl]-1-(phenylsulfonyl)-4-piperidinecarboxamide
c1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)Nc3cccc(c3)S(=O)(=O)N4CCOCC4
InChI=1S/C22H27N3O6S2/c26-22(18-9-11-24(12-10-18)32(27,28)20-6-2-1-3-7-20)23-19-5-4-8-21(17-19)33(29,30)25-13-15-31-16-14-25/h1-8,17-18H,9-16H2,(H,23,26)
XTIHEZMNHHLQLX-UHFFFAOYSA-N
CSID:4034998, http://www.chemspider.com/Chemical-Structure.4034998.html (accessed 17:58, May 6, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 702.88 (Adapted Stein & Brown method) Melting Pt (deg C): 307.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.6E-017 (Modified Grain method) Subcooled liquid VP: 1.4E-013 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): 16.37 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.112 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.55E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.809E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -16.730 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.700 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5034 Biowin2 (Non-Linear Model) : 0.0502 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0675 (months ) Biowin4 (Primary Survey Model) : 3.3362 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3840 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5504 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): 1.87E-011 Pa (1.4E-013 mm Hg) Log Koa (Koawin est ): 18.700 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+005 Octanol/air (Koa) model: 1.23E+006 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 = 110.4206 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.162 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 : 7328 Log Koc: 3.865 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 = 0.817 (BCF = 6.555) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 4.55E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.859E+015 hours (1.191E+014 days) Half-Life from Model Lake : 3.119E+016 hours (1.299E+015 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 5.02e-005 2.32 1000 Water 23.8 1.44e+003 1000 Soil 76.1 2.88e+003 1000 Sediment 0.0908 1.3e+004 0 Persistence Time: 1.87e+003 hr
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