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4-[(4-Benzyl-1-piperidinyl)methyl]-N-(3-pyridinylmethyl)benzamide
c1ccc(cc1)CC2CCN(CC2)Cc3ccc(cc3)C(=O)NCc4cccnc4
InChI=1S/C26H29N3O/c30-26(28-19-24-7-4-14-27-18-24)25-10-8-23(9-11-25)20-29-15-12-22(13-16-29)17-21-5-2-1-3-6-21/h1-11,14,18,22H,12-13,15-17,19-20H2,(H,28,30)
KMHWPEIVFVLZJO-UHFFFAOYSA-N
CSID:971499, http://www.chemspider.com/Chemical-Structure.971499.html (accessed 21:54, Jul 5, 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) = 4.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.64 (Adapted Stein & Brown method) Melting Pt (deg C): 249.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.99E-013 (Modified Grain method) Subcooled liquid VP: 2.5E-010 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): 3.552 log Kow used: 4.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.381 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.11E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.331E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.96 (KowWin est) Log Kaw used: -14.896 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.856 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5904 Biowin2 (Non-Linear Model) : 0.1887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7402 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1063 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4371 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7651 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): 3.33E-008 Pa (2.5E-010 mm Hg) Log Koa (Koawin est ): 19.856 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 90 Octanol/air (Koa) model: 1.76E+007 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 = 123.1498 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.042 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 : 5.946E+006 Log Koc: 6.774 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 = 3.122 (BCF = 1323) log Kow used: 4.96 (estimated) Volatilization from Water: Henry LC: 3.11E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.763E+013 hours (1.568E+012 days) Half-Life from Model Lake : 4.105E+014 hours (1.71E+013 days) Removal In Wastewater Treatment: Total removal: 76.39 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.73 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 2.71e-007 2.08 1000 Water 2.97 4.32e+003 1000 Soil 83.8 8.64e+003 1000 Sediment 13.2 3.89e+004 0 Persistence Time: 9.37e+003 hr
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