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N-Benzyl-1-(2-hydroxy-3-methoxybenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide
COc1cccc(c1O)CN2CCC(CC2)C(=O)N(CCc3ccccc3)Cc4ccccc4
InChI=1S/C29H34N2O3/c1-34-27-14-8-13-26(28(27)32)22-30-18-16-25(17-19-30)29(33)31(21-24-11-6-3-7-12-24)20-15-23-9-4-2-5-10-23/h2-14,25,32H,15-22H2,1H3
YTBNZVQCMUEUIG-UHFFFAOYSA-N
CSID:2177417, http://www.chemspider.com/Chemical-Structure.2177417.html (accessed 08:57, May 22, 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) = 4.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.78 (Adapted Stein & Brown method) Melting Pt (deg C): 261.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-014 (Modified Grain method) Subcooled liquid VP: 4.53E-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): 0.07523 log Kow used: 4.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1621 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.465E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.97 (KowWin est) Log Kaw used: -17.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0927 Biowin2 (Non-Linear Model) : 0.9866 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8441 (months ) Biowin4 (Primary Survey Model) : 3.1616 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2700 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9828 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): 6.04E-010 Pa (4.53E-012 mm Hg) Log Koa (Koawin est ): 22.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.97E+003 Octanol/air (Koa) model: 4.71E+009 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 = 179.3502 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.716 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 : 2.474E+007 Log Koc: 7.393 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 = 3.125 (BCF = 1334) log Kow used: 4.97 (estimated) Volatilization from Water: Henry LC: 1.19E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.054E+016 hours (4.39E+014 days) Half-Life from Model Lake : 1.149E+017 hours (4.789E+015 days) Removal In Wastewater Treatment: Total removal: 76.73 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.06 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 1.65e-007 1.43 1000 Water 6.27 1.44e+003 1000 Soil 75.8 2.88e+003 1000 Sediment 17.9 1.3e+004 0 Persistence Time: 3.47e+003 hr
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