Try beta.chemspider
N-[2-(3,4-Diethoxyphenyl)ethyl]-1-[(3,5-dimethyl-1-piperidinyl)sulfonyl]-4-piperidinecarboxamide
CCOc1ccc(cc1OCC)CCNC(=O)C2CCN(CC2)S(=O)(=O)N3CC(CC(C3)C)C
InChI=1S/C25H41N3O5S/c1-5-32-23-8-7-21(16-24(23)33-6-2)9-12-26-25(29)22-10-13-27(14-11-22)34(30,31)28-17-19(3)15-20(4)18-28/h7-8,16,19-20,22H,5-6,9-15,17-18H2,1-4H3,(H,26,29)
AJSRHEKIIVXSQO-UHFFFAOYSA-N
CSID:20457623, http://www.chemspider.com/Chemical-Structure.20457623.html (accessed 09:40, May 14, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 643.60 (Adapted Stein & Brown method) Melting Pt (deg C): 279.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.11E-015 (Modified Grain method) Subcooled liquid VP: 5.28E-012 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): 0.1487 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4071 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.557E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -13.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0402 Biowin2 (Non-Linear Model) : 0.9767 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8585 (months ) Biowin4 (Primary Survey Model) : 3.4237 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0488 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7459 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): 7.04E-010 Pa (5.28E-012 mm Hg) Log Koa (Koawin est ): 18.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.26E+003 Octanol/air (Koa) model: 4.28E+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 = 131.4427 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.976 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 : 4.359E+005 Log Koc: 5.639 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 = 2.645 (BCF = 441.8) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 3.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.246E+012 hours (1.769E+011 days) Half-Life from Model Lake : 4.632E+013 hours (1.93E+012 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.000461 1.95 1000 Water 8.03 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.45 1.3e+004 0 Persistence Time: 3e+003 hr
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