N-(1-Benzyl-4-piperidinyl)-3-ethoxy-N-methyl-2-pyridinamine
CCOc1cccnc1N(C)C2CCN(CC2)Cc3ccccc3
InChI=1S/C20H27N3O/c1-3-24-19-10-7-13-21-20(19)22(2)18-11-14-23(15-12-18)16-17-8-5-4-6-9-17/h4-10,13,18H,3,11-12,14-16H2,1-2H3
VNSBZWKWQFCKGO-UHFFFAOYSA-N
CSID:117463, http://www.chemspider.com/Chemical-Structure.117463.html (accessed 14:25, Sep 25, 2023)
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) = 4.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.58 (Adapted Stein & Brown method) Melting Pt (deg C): 169.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-008 (Modified Grain method) Subcooled liquid VP: 2.34E-006 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): 15.55 log Kow used: 4.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1775.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.64E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.093E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.40 (KowWin est) Log Kaw used: -10.827 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.227 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2875 Biowin2 (Non-Linear Model) : 0.0254 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7201 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8655 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1124 Biowin6 (MITI Non-Linear Model): 0.0038 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6209 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): 0.000312 Pa (2.34E-006 mm Hg) Log Koa (Koawin est ): 15.227 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00962 Octanol/air (Koa) model: 414 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.258 Mackay model : 0.435 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.5152 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.790 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.346 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.972E+004 Log Koc: 4.843 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 = 2.686 (BCF = 485.4) log Kow used: 4.40 (estimated) Volatilization from Water: Henry LC: 3.64E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.902E+009 hours (1.209E+008 days) Half-Life from Model Lake : 3.166E+010 hours (1.319E+009 days) Removal In Wastewater Treatment: Total removal: 50.68 percent Total biodegradation: 0.48 percent Total sludge adsorption: 50.20 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 8.47e-007 1.58 1000 Water 3.68 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 4.38 3.89e+004 0 Persistence Time: 8.47e+003 hr
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