Try beta.chemspider
1-[4-(1-Benzyl-4-piperidinyl)-1-piperazinyl]-2-(4-methylphenoxy)ethanone
Cc1ccc(cc1)OCC(=O)N2CCN(CC2)C3CCN(CC3)Cc4ccccc4
InChI=1S/C25H33N3O2/c1-21-7-9-24(10-8-21)30-20-25(29)28-17-15-27(16-18-28)23-11-13-26(14-12-23)19-22-5-3-2-4-6-22/h2-10,23H,11-20H2,1H3
YFZYHQWURDAYAZ-UHFFFAOYSA-N
CSID:914806, http://www.chemspider.com/Chemical-Structure.914806.html (accessed 06:29, Jun 13, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.03 (Adapted Stein & Brown method) Melting Pt (deg C): 226.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-011 (Modified Grain method) Subcooled liquid VP: 5.02E-009 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): 6.316 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 312.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.19E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.972E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -15.048 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6678 Biowin2 (Non-Linear Model) : 0.5228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6237 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9026 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0688 Biowin6 (MITI Non-Linear Model): 0.0052 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6179 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): 6.69E-007 Pa (5.02E-009 mm Hg) Log Koa (Koawin est ): 18.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.48 Octanol/air (Koa) model: 3.37E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.994 Mackay model : 0.997 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 273.5795 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.149 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.455E+005 Log Koc: 5.976 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 = 1.679 (BCF = 47.77) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 2.19E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.397E+013 hours (2.249E+012 days) Half-Life from Model Lake : 5.888E+014 hours (2.453E+013 days) Removal In Wastewater Treatment: Total removal: 6.53 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.40 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 1.17e-008 0.938 1000 Water 6.31 4.32e+003 1000 Soil 93.5 8.64e+003 1000 Sediment 0.224 3.89e+004 0 Persistence Time: 6.75e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight