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1-{[4-(Methylsulfanyl)phenyl]sulfonyl}-N-[2-(4-morpholinyl)ethyl]-4-piperidinecarboxamide
CSc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)NCCN3CCOCC3
InChI=1S/C19H29N3O4S2/c1-27-17-2-4-18(5-3-17)28(24,25)22-9-6-16(7-10-22)19(23)20-8-11-21-12-14-26-15-13-21/h2-5,16H,6-15H2,1H3,(H,20,23)
MTYDHFPXFPKNDY-UHFFFAOYSA-N
CSID:4974822, http://www.chemspider.com/Chemical-Structure.4974822.html (accessed 13:21, 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) = 0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.60 (Adapted Stein & Brown method) Melting Pt (deg C): 261.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.45E-013 (Modified Grain method) Subcooled liquid VP: 5.59E-011 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): 503.1 log Kow used: 0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22825 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.21E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.622E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.72 (KowWin est) Log Kaw used: -17.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2015 Biowin2 (Non-Linear Model) : 0.0024 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9366 (months ) Biowin4 (Primary Survey Model) : 3.1385 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2143 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3939 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): 7.45E-009 Pa (5.59E-011 mm Hg) Log Koa (Koawin est ): 18.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 403 Octanol/air (Koa) model: 3.42E+005 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 = 197.9917 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.648 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 : 1.208E+004 Log Koc: 4.082 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: 0.72 (estimated) Volatilization from Water: Henry LC: 9.21E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.315E+016 hours (5.477E+014 days) Half-Life from Model Lake : 1.434E+017 hours (5.975E+015 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 2.9e-008 1.3 1000 Water 46 1.44e+003 1000 Soil 54 2.88e+003 1000 Sediment 0.094 1.3e+004 0 Persistence Time: 1.23e+003 hr
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