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1-Ethyl-4-[1-(2-furylmethyl)-4-piperidinyl]piperazine
CCN1CCN(CC1)C2CCN(CC2)Cc3ccco3
InChI=1S/C16H27N3O/c1-2-17-9-11-19(12-10-17)15-5-7-18(8-6-15)14-16-4-3-13-20-16/h3-4,13,15H,2,5-12,14H2,1H3
UTOKAERHUJGCKM-UHFFFAOYSA-N
CSID:811975, http://www.chemspider.com/Chemical-Structure.811975.html (accessed 21:43, Jun 15, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.97 (Adapted Stein & Brown method) Melting Pt (deg C): 134.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.02E-006 (Modified Grain method) Subcooled liquid VP: 7.65E-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): 6140 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8237e+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 : 5.80E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.579E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -10.625 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0003 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8217 (months ) Biowin4 (Primary Survey Model) : 2.5835 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1786 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.6563 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): 0.0102 Pa (7.65E-005 mm Hg) Log Koa (Koawin est ): 12.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000294 Octanol/air (Koa) model: 0.507 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0105 Mackay model : 0.023 Octanol/air (Koa) model: 0.976 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 410.4021 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.765 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.518E+004 Log Koc: 4.742 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 = 0.598 (BCF = 3.961) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 5.8E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.681E+009 hours (7.005E+007 days) Half-Life from Model Lake : 1.834E+010 hours (7.642E+008 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 4.93e-006 0.625 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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