Try beta.chemspider
N-{3-[(4-Chlorobenzyl)oxy]benzyl}-3-(4-morpholinyl)-1-propanamine
c1cc(cc(c1)OCc2ccc(cc2)Cl)CNCCCN3CCOCC3
InChI=1S/C21H27ClN2O2/c22-20-7-5-18(6-8-20)17-26-21-4-1-3-19(15-21)16-23-9-2-10-24-11-13-25-14-12-24/h1,3-8,15,23H,2,9-14,16-17H2
KDGXRGCEOAKDQB-UHFFFAOYSA-N
CSID:3909375, http://www.chemspider.com/Chemical-Structure.3909375.html (accessed 13:08, Apr 25, 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) = 3.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.35 (Adapted Stein & Brown method) Melting Pt (deg C): 195.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.5E-009 (Modified Grain method) Subcooled liquid VP: 2.16E-007 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): 26.86 log Kow used: 3.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 112.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.85E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.428E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.77 (KowWin est) Log Kaw used: -11.934 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1198 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8669 (months ) Biowin4 (Primary Survey Model) : 2.9641 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0704 Biowin6 (MITI Non-Linear Model): 0.0042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7232 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): 2.88E-005 Pa (2.16E-007 mm Hg) Log Koa (Koawin est ): 15.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.104 Octanol/air (Koa) model: 1.24E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.79 Mackay model : 0.893 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.0891 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.009 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.841 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.891E+004 Log Koc: 4.897 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 = 2.203 (BCF = 159.5) log Kow used: 3.77 (estimated) Volatilization from Water: Henry LC: 2.85E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.978E+010 hours (1.657E+009 days) Half-Life from Model Lake : 4.339E+011 hours (1.808E+010 days) Removal In Wastewater Treatment: Total removal: 20.77 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.52 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 8.54e-007 0.867 1000 Water 8.78 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.49 1.3e+004 0 Persistence Time: 2.88e+003 hr
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