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4-Amino-N-(1-benzyl-1-oxido-4-piperidinyl)-5-chloro-2-methoxybenzamide
COc1cc(c(cc1C(=O)NC2CC[N+](CC2)(Cc3ccccc3)[O-])Cl)N
InChI=1S/C20H24ClN3O3/c1-27-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(26,10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
LEQPQOJEDKNJLX-UHFFFAOYSA-N
CSID:115372, http://www.chemspider.com/Chemical-Structure.115372.html (accessed 15:21, Apr 23, 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) = 0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 749.87 (Adapted Stein & Brown method) Melting Pt (deg C): 329.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.07E-022 (Modified Grain method) Subcooled liquid VP: 2.24E-018 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): 126.3 log Kow used: 0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6445 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.24E-028 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.286E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.15 (KowWin est) Log Kaw used: -25.878 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6154 Biowin2 (Non-Linear Model) : 0.5681 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9035 (months ) Biowin4 (Primary Survey Model) : 3.2975 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1961 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6489 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): 2.99E-016 Pa (2.24E-018 mm Hg) Log Koa (Koawin est ): 26.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+010 Octanol/air (Koa) model: 2.62E+013 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 = 251.2436 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.511 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 : 2.317E+004 Log Koc: 4.365 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: 0.15 (estimated) Volatilization from Water: Henry LC: 3.24E-028 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.573E+024 hours (1.489E+023 days) Half-Life from Model Lake : 3.897E+025 hours (1.624E+024 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 4.06e-009 1.02 1000 Water 48.5 1.44e+003 1000 Soil 51.4 2.88e+003 1000 Sediment 0.0955 1.3e+004 0 Persistence Time: 1.19e+003 hr
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