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(4-Benzyl-1-piperazinyl)[1-(4-isopropylbenzyl)-4-piperidinyl]methanone
CC(C)c1ccc(cc1)CN2CCC(CC2)C(=O)N3CCN(CC3)Cc4ccccc4
InChI=1S/C27H37N3O/c1-22(2)25-10-8-24(9-11-25)21-28-14-12-26(13-15-28)27(31)30-18-16-29(17-19-30)20-23-6-4-3-5-7-23/h3-11,22,26H,12-21H2,1-2H3
MOFMAJJBWQMPMW-UHFFFAOYSA-N
CSID:2726998, http://www.chemspider.com/Chemical-Structure.2726998.html (accessed 01:14, Apr 26, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.19 (Adapted Stein & Brown method) Melting Pt (deg C): 228.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.59E-011 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 0.3557 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.020E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -14.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5302 Biowin2 (Non-Linear Model) : 0.0888 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6552 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8081 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4554 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6980 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): 5.24E-007 Pa (3.93E-009 mm Hg) Log Koa (Koawin est ): 18.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73 Octanol/air (Koa) model: 1.71E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.6410 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.533 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.872E+006 Log Koc: 6.837 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 = 2.738 (BCF = 547) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 1.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.187E+013 hours (4.948E+011 days) Half-Life from Model Lake : 1.295E+014 hours (5.398E+012 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 5.51e-008 1.07 1000 Water 3.62 4.32e+003 1000 Soil 91.4 8.64e+003 1000 Sediment 5 3.89e+004 0 Persistence Time: 8.54e+003 hr
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