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2-(4-Methoxyphenyl)-N-[(1-phenylcyclopentyl)methyl]acetamide
COc1ccc(cc1)CC(=O)NCC2(CCCC2)c3ccccc3
InChI=1S/C21H25NO2/c1-24-19-11-9-17(10-12-19)15-20(23)22-16-21(13-5-6-14-21)18-7-3-2-4-8-18/h2-4,7-12H,5-6,13-16H2,1H3,(H,22,23)
BALSIKGNZVYMFL-UHFFFAOYSA-N
CSID:644793, http://www.chemspider.com/Chemical-Structure.644793.html (accessed 12:52, Apr 25, 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) = 5.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.35 (Adapted Stein & Brown method) Melting Pt (deg C): 203.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 8.1E-008 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): 0.4504 log Kow used: 5.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.8155 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.827E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.03 (KowWin est) Log Kaw used: -9.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.183 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9345 Biowin2 (Non-Linear Model) : 0.9822 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1071 (months ) Biowin4 (Primary Survey Model) : 3.4466 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2864 Biowin6 (MITI Non-Linear Model): 0.1356 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1841 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): 1.08E-005 Pa (8.1E-008 mm Hg) Log Koa (Koawin est ): 14.183 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.278 Octanol/air (Koa) model: 37.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.909 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.8521 E-12 cm3/molecule-sec Half-Life = 0.233 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.799 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.882E+005 Log Koc: 5.275 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 = 3.175 (BCF = 1496) log Kow used: 5.03 (estimated) Volatilization from Water: Henry LC: 1.72E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.122E+007 hours (2.551E+006 days) Half-Life from Model Lake : 6.678E+008 hours (2.783E+007 days) Removal In Wastewater Treatment: Total removal: 78.63 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.95 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 0.00103 5.6 1000 Water 6.06 1.44e+003 1000 Soil 74.2 2.88e+003 1000 Sediment 19.8 1.3e+004 0 Persistence Time: 3.52e+003 hr
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