1-{1-[2-(2-Hydroxyethoxy)ethyl]-4-phenyl-4-piperidinyl}-1-propanone
CCC(=O)C1(CCN(CC1)CCOCCO)c2ccccc2
InChI=1S/C18H27NO3/c1-2-17(21)18(16-6-4-3-5-7-16)8-10-19(11-9-18)12-14-22-15-13-20/h3-7,20H,2,8-15H2,1H3
FVYYUBRKVVOOAV-UHFFFAOYSA-N
CSID:181001, http://www.chemspider.com/Chemical-Structure.181001.html (accessed 12:07, Jun 3, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.52 (Adapted Stein & Brown method) Melting Pt (deg C): 160.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-009 (Modified Grain method) Subcooled liquid VP: 6.04E-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): 1.161e+004 log Kow used: 1.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 76905 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.05E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.619E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.17 (KowWin est) Log Kaw used: -13.077 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.247 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1592 Biowin2 (Non-Linear Model) : 0.0019 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2081 (months ) Biowin4 (Primary Survey Model) : 3.0680 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4341 Biowin6 (MITI Non-Linear Model): 0.2162 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7780 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): 8.05E-006 Pa (6.04E-008 mm Hg) Log Koa (Koawin est ): 14.247 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.373 Octanol/air (Koa) model: 43.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.931 Mackay model : 0.968 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 150.4337 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.853 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 83.65 Log Koc: 1.922 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 = -0.448 (BCF = 0.3566) log Kow used: 1.17 (estimated) Volatilization from Water: Henry LC: 2.05E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.991E+011 hours (2.08E+010 days) Half-Life from Model Lake : 5.445E+012 hours (2.269E+011 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 3.69e-007 1.71 1000 Water 40.9 1.44e+003 1000 Soil 59 2.88e+003 1000 Sediment 0.0913 1.3e+004 0 Persistence Time: 1.34e+003 hr
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