Try beta.chemspider
(4-Benzyl-1-piperazinyl)(4-piperidinyl)methanone
c1ccc(cc1)CN2CCN(CC2)C(=O)C3CCNCC3
InChI=1S/C17H25N3O/c21-17(16-6-8-18-9-7-16)20-12-10-19(11-13-20)14-15-4-2-1-3-5-15/h1-5,16,18H,6-14H2
NGOVHDBEXKOVET-UHFFFAOYSA-N
CSID:772261, http://www.chemspider.com/Chemical-Structure.772261.html (accessed 02:51, May 18, 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) = 1.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.37 (Adapted Stein & Brown method) Melting Pt (deg C): 177.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-008 (Modified Grain method) Subcooled liquid VP: 1.88E-006 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): 1704 log Kow used: 1.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9623e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.076E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.09 (KowWin est) Log Kaw used: -13.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8975 Biowin2 (Non-Linear Model) : 0.9093 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3015 (weeks-months) Biowin4 (Primary Survey Model) : 3.3987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0878 Biowin6 (MITI Non-Linear Model): 0.0225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8163 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): 0.000251 Pa (1.88E-006 mm Hg) Log Koa (Koawin est ): 15.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.012 Octanol/air (Koa) model: 251 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.302 Mackay model : 0.489 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 220.8498 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.395 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.714E+004 Log Koc: 4.434 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 = 0.139 (BCF = 1.378) log Kow used: 1.09 (estimated) Volatilization from Water: Henry LC: 2.94E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.376E+012 hours (1.407E+011 days) Half-Life from Model Lake : 3.683E+013 hours (1.535E+012 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.80 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 5.87e-009 1.16 1000 Water 39.6 900 1000 Soil 60.4 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.07e+003 hr
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