2-(4-Benzoylphenoxy)-N-(1-benzyl-4-piperidinyl)acetamide
c1ccc(cc1)CN2CCC(CC2)NC(=O)COc3ccc(cc3)C(=O)c4ccccc4
InChI=1S/C27H28N2O3/c30-26(28-24-15-17-29(18-16-24)19-21-7-3-1-4-8-21)20-32-25-13-11-23(12-14-25)27(31)22-9-5-2-6-10-22/h1-14,24H,15-20H2,(H,28,30)
SHHUPGSHGSNPDB-UHFFFAOYSA-N
CSID:11029953, http://www.chemspider.com/Chemical-Structure.11029953.html (accessed 15:26, Mar 28, 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) = 4.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 608.92 (Adapted Stein & Brown method) Melting Pt (deg C): 263.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.05E-013 (Modified Grain method) Subcooled liquid VP: 4.31E-011 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): 0.3638 log Kow used: 4.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.377 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.627E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.39 (KowWin est) Log Kaw used: -15.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.729 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9433 Biowin2 (Non-Linear Model) : 0.9419 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9066 (months ) Biowin4 (Primary Survey Model) : 3.2116 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0079 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3421 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): 5.75E-009 Pa (4.31E-011 mm Hg) Log Koa (Koawin est ): 19.729 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 522 Octanol/air (Koa) model: 1.32E+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 = 146.9124 E-12 cm3/molecule-sec Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.874 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 : 5.708E+005 Log Koc: 5.756 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 = 1.839 (BCF = 68.99) log Kow used: 4.39 (estimated) Volatilization from Water: Henry LC: 1.12E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.082E+014 hours (4.509E+012 days) Half-Life from Model Lake : 1.181E+015 hours (4.919E+013 days) Removal In Wastewater Treatment: Total removal: 50.14 percent Total biodegradation: 0.48 percent Total sludge adsorption: 49.66 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 1.88e-006 1.75 1000 Water 7.9 1.44e+003 1000 Soil 86.1 2.88e+003 1000 Sediment 6.03 1.3e+004 0 Persistence Time: 3.04e+003 hr
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