Try beta.chemspider
4-{1-[3-(Benzyloxy)-4-methoxybenzyl]-4-piperidinyl}-2,6-dimethylmorpholine
CC1CN(CC(O1)C)C2CCN(CC2)Cc3ccc(c(c3)OCc4ccccc4)OC
InChI=1S/C26H36N2O3/c1-20-16-28(17-21(2)31-20)24-11-13-27(14-12-24)18-23-9-10-25(29-3)26(15-23)30-19-22-7-5-4-6-8-22/h4-10,15,20-21,24H,11-14,16-19H2,1-3H3
WIDPDFCJYLWUFS-UHFFFAOYSA-N
CSID:2184556, http://www.chemspider.com/Chemical-Structure.2184556.html (accessed 03:03, May 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 506.03 (Adapted Stein & Brown method) Melting Pt (deg C): 215.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-010 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 7.76 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.501 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.15E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.303E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -12.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1794 Biowin2 (Non-Linear Model) : 0.0100 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6484 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8085 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2175 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6152 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): 2.57E-006 Pa (1.93E-008 mm Hg) Log Koa (Koawin est ): 16.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17 Octanol/air (Koa) model: 1.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.977 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 300.5835 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.621 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 : 2.278E+005 Log Koc: 5.357 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 = 2.412 (BCF = 258) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 5.15E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.343E+011 hours (9.761E+009 days) Half-Life from Model Lake : 2.556E+012 hours (1.065E+011 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 5.7e-007 0.854 1000 Water 4.01 4.32e+003 1000 Soil 94.1 8.64e+003 1000 Sediment 1.91 3.89e+004 0 Persistence Time: 8.15e+003 hr
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