(1'-Benzyl-1,4'-bipiperidin-3-yl)(4-phenyl-1-piperazinyl)methanone
c1ccc(cc1)CN2CCC(CC2)N3CCCC(C3)C(=O)N4CCN(CC4)c5ccccc5
InChI=1S/C28H38N4O/c33-28(31-20-18-30(19-21-31)26-11-5-2-6-12-26)25-10-7-15-32(23-25)27-13-16-29(17-14-27)22-24-8-3-1-4-9-24/h1-6,8-9,11-12,25,27H,7,10,13-23H2
AXNWGTCMHWMUCQ-UHFFFAOYSA-N
CSID:2205615, http://www.chemspider.com/Chemical-Structure.2205615.html (accessed 12:51, Mar 28, 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) = 3.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.52 (Adapted Stein & Brown method) Melting Pt (deg C): 245.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.75E-012 (Modified Grain method) Subcooled liquid VP: 4.31E-010 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): 0.6936 log Kow used: 3.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 663.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.75E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.483E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.93 (KowWin est) Log Kaw used: -16.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3855 Biowin2 (Non-Linear Model) : 0.0238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4376 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5546 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4564 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -4.8429 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): 5.75E-008 Pa (4.31E-010 mm Hg) Log Koa (Koawin est ): 20.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.2 Octanol/air (Koa) model: 6.59E+007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 442.0192 E-12 cm3/molecule-sec Half-Life = 0.024 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.423 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.744E+006 Log Koc: 6.438 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 = 2.323 (BCF = 210.6) log Kow used: 3.93 (estimated) Volatilization from Water: Henry LC: 7.75E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.597E+015 hours (6.652E+013 days) Half-Life from Model Lake : 1.742E+016 hours (7.257E+014 days) Removal In Wastewater Treatment: Total removal: 26.97 percent Total biodegradation: 0.30 percent Total sludge adsorption: 26.68 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 4.45e-009 0.581 1000 Water 4.12 4.32e+003 1000 Soil 94.4 8.64e+003 1000 Sediment 1.47 3.89e+004 0 Persistence Time: 8.06e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight