2-(2-Methylphenoxy)-N-[2-(1-piperidinylcarbonyl)phenyl]butanamide
CCC(C(=O)Nc1ccccc1C(=O)N2CCCCC2)Oc3ccccc3C
InChI=1S/C23H28N2O3/c1-3-20(28-21-14-8-5-11-17(21)2)22(26)24-19-13-7-6-12-18(19)23(27)25-15-9-4-10-16-25/h5-8,11-14,20H,3-4,9-10,15-16H2,1-2H3,(H,24,26)
QPYLLKBTRKOGGS-UHFFFAOYSA-N
CSID:4117544, http://www.chemspider.com/Chemical-Structure.4117544.html (accessed 16:27, 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) = 5.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.77 (Adapted Stein & Brown method) Melting Pt (deg C): 241.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-012 (Modified Grain method) Subcooled liquid VP: 6.83E-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): 0.2169 log Kow used: 5.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0484 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.086E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.00 (KowWin est) Log Kaw used: -10.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.313 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1733 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1169 (months ) Biowin4 (Primary Survey Model) : 3.7182 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2337 Biowin6 (MITI Non-Linear Model): 0.0715 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0764 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): 9.11E-008 Pa (6.83E-010 mm Hg) Log Koa (Koawin est ): 15.313 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 32.9 Octanol/air (Koa) model: 505 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 81.2019 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.49E+004 Log Koc: 4.173 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 = 3.150 (BCF = 1413) log Kow used: 5.00 (estimated) Volatilization from Water: Henry LC: 1.19E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.597E+008 hours (3.999E+007 days) Half-Life from Model Lake : 1.047E+010 hours (4.362E+008 days) Removal In Wastewater Treatment: Total removal: 77.70 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.02 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 0.00827 3.16 1000 Water 6.51 1.44e+003 1000 Soil 73.6 2.88e+003 1000 Sediment 19.9 1.3e+004 0 Persistence Time: 3.26e+003 hr
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