N-Benzyl-1-(3-ethoxy-4-hydroxybenzyl)-N-(2-phenylethyl)-4-piperidinecarboxamide
CCOc1cc(ccc1O)CN2CCC(CC2)C(=O)N(CCc3ccccc3)Cc4ccccc4
InChI=1S/C30H36N2O3/c1-2-35-29-21-26(13-14-28(29)33)22-31-18-16-27(17-19-31)30(34)32(23-25-11-7-4-8-12-25)20-15-24-9-5-3-6-10-24/h3-14,21,27,33H,2,15-20,22-23H2,1H3
QVHKNVXJOXBXSG-UHFFFAOYSA-N
CSID:3739656, http://www.chemspider.com/Chemical-Structure.3739656.html (accessed 03:30, Apr 19, 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) = 5.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 615.39 (Adapted Stein & Brown method) Melting Pt (deg C): 266.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-015 (Modified Grain method) Subcooled liquid VP: 2.12E-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): 0.02333 log Kow used: 5.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.34778 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 : 1.57E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.266E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.46 (KowWin est) Log Kaw used: -17.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0860 Biowin2 (Non-Linear Model) : 0.9837 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8131 (months ) Biowin4 (Primary Survey Model) : 3.1413 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2623 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9568 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): 2.83E-010 Pa (2.12E-012 mm Hg) Log Koa (Koawin est ): 22.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06E+004 Octanol/air (Koa) model: 1.1E+010 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 = 184.6940 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.695 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 : 4.469E+007 Log Koc: 7.650 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 = 3.503 (BCF = 3186) log Kow used: 5.46 (estimated) Volatilization from Water: Henry LC: 1.57E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.107E+015 hours (3.378E+014 days) Half-Life from Model Lake : 8.844E+016 hours (3.685E+015 days) Removal In Wastewater Treatment: Total removal: 87.76 percent Total biodegradation: 0.74 percent Total sludge adsorption: 87.01 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 3.93e-007 1.39 1000 Water 4.22 1.44e+003 1000 Soil 62.3 2.88e+003 1000 Sediment 33.4 1.3e+004 0 Persistence Time: 4.22e+003 hr
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