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1-(2-Hydroxy-3-methoxybenzyl)-N-[3-(4-morpholinyl)propyl]-4-piperidinecarboxamide
COc1cccc(c1O)CN2CCC(CC2)C(=O)NCCCN3CCOCC3
InChI=1S/C21H33N3O4/c1-27-19-5-2-4-18(20(19)25)16-24-10-6-17(7-11-24)21(26)22-8-3-9-23-12-14-28-15-13-23/h2,4-5,17,25H,3,6-16H2,1H3,(H,22,26)
ZDRAFXBZSCSNNP-UHFFFAOYSA-N
CSID:2404738, http://www.chemspider.com/Chemical-Structure.2404738.html (accessed 14:25, Jun 16, 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) = 0.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.23 (Adapted Stein & Brown method) Melting Pt (deg C): 240.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-013 (Modified Grain method) Subcooled liquid VP: 8.14E-011 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): 960.1 log Kow used: 0.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.74E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.055E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.65 (KowWin est) Log Kaw used: -20.816 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.466 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2611 Biowin2 (Non-Linear Model) : 0.0102 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7598 (months ) Biowin4 (Primary Survey Model) : 3.0194 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0532 Biowin6 (MITI Non-Linear Model): 0.0104 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0959 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): 1.09E-008 Pa (8.14E-011 mm Hg) Log Koa (Koawin est ): 21.466 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 276 Octanol/air (Koa) model: 7.18E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.0980 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.996 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 2.011E+004 Log Koc: 4.303 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 = 0.500 (BCF = 3.162) log Kow used: 0.65 (estimated) Volatilization from Water: Henry LC: 3.74E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.098E+019 hours (1.291E+018 days) Half-Life from Model Lake : 3.379E+020 hours (1.408E+019 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 7.28e-012 0.833 1000 Water 46.4 1.44e+003 1000 Soil 53.5 2.88e+003 1000 Sediment 0.0943 1.3e+004 0 Persistence Time: 1.22e+003 hr
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