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1-(4-Methoxyphenyl)-2-(1-pyrrolidinyl)-1-pentanone
CCCC(C(=O)C1=CC=C(C=C1)OC)N2CCCC2
InChI=1S/C16H23NO2/c1-3-6-15(17-11-4-5-12-17)16(18)13-7-9-14(19-2)10-8-13/h7-10,15H,3-6,11-12H2,1-2H3
HWYVHRCKBXGZLV-UHFFFAOYSA-N
CSID:9474945, http://www.chemspider.com/Chemical-Structure.9474945.html (accessed 18:59, Apr 24, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 351.28 (Adapted Stein & Brown method) Melting Pt (deg C): 113.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.64E-005 (Modified Grain method) Subcooled liquid VP: 0.000123 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): 81.19 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 687.59 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.947E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -6.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.361 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5566 Biowin2 (Non-Linear Model) : 0.2441 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2862 (weeks-months) Biowin4 (Primary Survey Model) : 3.2375 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3235 Biowin6 (MITI Non-Linear Model): 0.1857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5874 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): 0.0164 Pa (0.000123 mm Hg) Log Koa (Koawin est ): 10.361 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000183 Octanol/air (Koa) model: 0.00564 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00656 Mackay model : 0.0144 Octanol/air (Koa) model: 0.311 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.3570 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.032 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0105 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1916 Log Koc: 3.282 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 = 1.534 (BCF = 34.17) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 1.04E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.102E+004 hours (3792 days) Half-Life from Model Lake : 9.93E+005 hours (4.138E+004 days) Removal In Wastewater Treatment: Total removal: 29.61 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 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 0.0404 2.06 1000 Water 13.8 900 1000 Soil 83 1.8e+003 1000 Sediment 3.18 8.1e+003 0 Persistence Time: 1.42e+003 hr
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