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N-(4-Acetamidophenyl)-1-[(4-methylphenyl)sulfonyl]-4-piperidinecarboxamide
Cc1ccc(cc1)S(=O)(=O)N2CCC(CC2)C(=O)Nc3ccc(cc3)NC(=O)C
InChI=1S/C21H25N3O4S/c1-15-3-9-20(10-4-15)29(27,28)24-13-11-17(12-14-24)21(26)23-19-7-5-18(6-8-19)22-16(2)25/h3-10,17H,11-14H2,1-2H3,(H,22,25)(H,23,26)
HQOBFNHXCRBDFY-UHFFFAOYSA-N
CSID:868931, http://www.chemspider.com/Chemical-Structure.868931.html (accessed 13:48, Jul 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) = 2.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 668.48 (Adapted Stein & Brown method) Melting Pt (deg C): 291.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-015 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 29.04 log Kow used: 2.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.391E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.26 (KowWin est) Log Kaw used: -13.842 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.102 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0247 Biowin2 (Non-Linear Model) : 0.9556 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0977 (months ) Biowin4 (Primary Survey Model) : 3.5906 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0718 Biowin6 (MITI Non-Linear Model): 0.0037 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9551 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): 1.55E-010 Pa (1.16E-012 mm Hg) Log Koa (Koawin est ): 16.102 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+004 Octanol/air (Koa) model: 3.1E+003 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 = 40.3517 E-12 cm3/molecule-sec Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.181 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 : 2.442E+004 Log Koc: 4.388 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 = 1.037 (BCF = 10.89) log Kow used: 2.26 (estimated) Volatilization from Water: Henry LC: 3.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.39E+012 hours (1.413E+011 days) Half-Life from Model Lake : 3.699E+013 hours (1.541E+012 days) Removal In Wastewater Treatment: Total removal: 2.57 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.47 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 0.0036 6.36 1000 Water 18.2 1.44e+003 1000 Soil 81.7 2.88e+003 1000 Sediment 0.103 1.3e+004 0 Persistence Time: 2.12e+003 hr
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