Try beta.chemspider
1-{4-[(2-Phenylethyl)amino]-1-piperidinyl}ethanone
CC(=O)N1CCC(CC1)NCCc2ccccc2
InChI=1S/C15H22N2O/c1-13(18)17-11-8-15(9-12-17)16-10-7-14-5-3-2-4-6-14/h2-6,15-16H,7-12H2,1H3
UKFIGIFDDSVHCR-UHFFFAOYSA-N
CSID:2121734, http://www.chemspider.com/Chemical-Structure.2121734.html (accessed 02:21, Jul 2, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 372.45 (Adapted Stein & Brown method) Melting Pt (deg C): 125.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.84E-006 (Modified Grain method) Subcooled liquid VP: 3.85E-005 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): 757.6 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10758 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.35E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.643E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -10.258 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.028 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1770 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5721 (weeks-months) Biowin4 (Primary Survey Model) : 3.6774 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2657 Biowin6 (MITI Non-Linear Model): 0.0959 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4294 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): 0.00513 Pa (3.85E-005 mm Hg) Log Koa (Koawin est ): 12.028 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000584 Octanol/air (Koa) model: 0.262 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0207 Mackay model : 0.0447 Octanol/air (Koa) model: 0.954 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.3221 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.956 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0327 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9335 Log Koc: 3.970 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 = 0.666 (BCF = 4.631) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.35E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.807E+008 hours (2.836E+007 days) Half-Life from Model Lake : 7.426E+009 hours (3.094E+008 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 1.44e-005 1.91 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.31e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight