4-Amino-N-(1-benzyl-4-piperidinyl)-5-chloro-2-methoxybenzamide
COc1cc(c(cc1C(=O)NC2CCN(CC2)Cc3ccccc3)Cl)N
InChI=1S/C20H24ClN3O2/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
BVPWJMCABCPUQY-UHFFFAOYSA-N
CSID:2678, http://www.chemspider.com/Chemical-Structure.2678.html (accessed 04:13, 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) = 3.21 Log Kow (Exper. database match) = 3.58 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.76 (Adapted Stein & Brown method) Melting Pt (deg C): 236.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.8E-012 (Modified Grain method) Subcooled liquid VP: 1.31E-009 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): 3.886 log Kow used: 3.58 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 224.62 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 : 3.11E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.609E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (exp database) Log Kaw used: -15.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.476 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4183 Biowin2 (Non-Linear Model) : 0.1535 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6863 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0340 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2211 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2861 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): 1.75E-007 Pa (1.31E-009 mm Hg) Log Koa (Koawin est ): 19.476 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.2 Octanol/air (Koa) model: 7.35E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 317.2436 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.275 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.536E+004 Log Koc: 4.186 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 = 2.057 (BCF = 113.9) log Kow used: 3.58 (expkow database) Volatilization from Water: Henry LC: 3.11E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.64E+014 hours (1.517E+013 days) Half-Life from Model Lake : 3.971E+015 hours (1.655E+014 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 5.88e-009 0.809 1000 Water 4.64 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.631 3.89e+004 0 Persistence Time: 7.69e+003 hr
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