N-[5-(Diethylsulfamoyl)-2-methoxyphenyl]-1-(2-furoyl)-4-piperidinecarboxamide
CCN(CC)S(=O)(=O)c1ccc(c(c1)NC(=O)C2CCN(CC2)C(=O)c3ccco3)OC
InChI=1S/C22H29N3O6S/c1-4-25(5-2)32(28,29)17-8-9-19(30-3)18(15-17)23-21(26)16-10-12-24(13-11-16)22(27)20-7-6-14-31-20/h6-9,14-16H,4-5,10-13H2,1-3H3,(H,23,26)
RRPJKFOUNGJFBJ-UHFFFAOYSA-N
CSID:17532622, http://www.chemspider.com/Chemical-Structure.17532622.html (accessed 06:05, Apr 20, 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) = 1.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.33 (Adapted Stein & Brown method) Melting Pt (deg C): 283.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-015 (Modified Grain method) Subcooled liquid VP: 3.3E-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): 46.83 log Kow used: 1.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.75E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.952E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.66 (KowWin est) Log Kaw used: -14.629 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0791 Biowin2 (Non-Linear Model) : 0.9830 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0082 (months ) Biowin4 (Primary Survey Model) : 3.6669 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0223 Biowin6 (MITI Non-Linear Model): 0.0049 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3216 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): 4.4E-010 Pa (3.3E-012 mm Hg) Log Koa (Koawin est ): 16.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.82E+003 Octanol/air (Koa) model: 4.78E+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 = 93.4434 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.374 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 8631 Log Koc: 3.936 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 = 0.578 (BCF = 3.78) log Kow used: 1.66 (estimated) Volatilization from Water: Henry LC: 5.75E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.192E+013 hours (9.134E+011 days) Half-Life from Model Lake : 2.392E+014 hours (9.965E+012 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 0.000269 2.75 1000 Water 31 1.44e+003 1000 Soil 68.9 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.6e+003 hr
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