Try beta.chemspider
1'-Benzyl-N-(2-methoxyethyl)-1,4'-bipiperidine-3-carboxamide
COCCNC(=O)C1CCCN(C1)C2CCN(CC2)Cc3ccccc3
InChI=1S/C21H33N3O2/c1-26-15-11-22-21(25)19-8-5-12-24(17-19)20-9-13-23(14-10-20)16-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,22,25)
KMDXQYUKMCGYRY-UHFFFAOYSA-N
CSID:2882028, http://www.chemspider.com/Chemical-Structure.2882028.html (accessed 15:59, May 21, 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) = 1.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.30 (Adapted Stein & Brown method) Melting Pt (deg C): 215.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-010 (Modified Grain method) Subcooled liquid VP: 1.9E-008 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): 182.8 log Kow used: 1.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1116e+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 : 8.06E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.580E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.72 (KowWin est) Log Kaw used: -15.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.202 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1567 Biowin2 (Non-Linear Model) : 0.0041 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8542 (months ) Biowin4 (Primary Survey Model) : 2.9536 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1316 Biowin6 (MITI Non-Linear Model): 0.0031 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.3139 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): 2.53E-006 Pa (1.9E-008 mm Hg) Log Koa (Koawin est ): 17.202 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.18 Octanol/air (Koa) model: 3.91E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.99 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.4164 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.861 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.899E+004 Log Koc: 4.462 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 = 0.628 (BCF = 4.243) log Kow used: 1.72 (estimated) Volatilization from Water: Henry LC: 8.06E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.377E+014 hours (5.739E+012 days) Half-Life from Model Lake : 1.503E+015 hours (6.261E+013 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.96 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 4.5e-009 0.929 1000 Water 29.6 1.44e+003 1000 Soil 70.3 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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