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N-{3-Methoxy-4-[(2-methylbenzyl)oxy]benzyl}-3-(4-morpholinyl)-1-propanamine
Cc1ccccc1COc2ccc(cc2OC)CNCCCN3CCOCC3
InChI=1S/C23H32N2O3/c1-19-6-3-4-7-21(19)18-28-22-9-8-20(16-23(22)26-2)17-24-10-5-11-25-12-14-27-15-13-25/h3-4,6-9,16,24H,5,10-15,17-18H2,1-2H3
GCXZRSCRVVJFFB-UHFFFAOYSA-N
CSID:3906576, http://www.chemspider.com/Chemical-Structure.3906576.html (accessed 04:15, Apr 26, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.91 (Adapted Stein & Brown method) Melting Pt (deg C): 203.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-009 (Modified Grain method) Subcooled liquid VP: 8.31E-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): 66.89 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 79.966 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.51E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.093E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -12.989 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.229 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4842 Biowin2 (Non-Linear Model) : 0.1278 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9193 (months ) Biowin4 (Primary Survey Model) : 3.1242 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1237 Biowin6 (MITI Non-Linear Model): 0.0178 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4988 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): 1.11E-005 Pa (8.31E-008 mm Hg) Log Koa (Koawin est ): 16.229 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.271 Octanol/air (Koa) model: 4.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.907 Mackay model : 0.956 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 294.3719 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.161 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.853E+004 Log Koc: 4.767 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 = 1.792 (BCF = 61.99) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 2.51E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.574E+011 hours (1.906E+010 days) Half-Life from Model Lake : 4.99E+012 hours (2.079E+011 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 1.9e-007 0.872 1000 Water 9.8 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.439 1.3e+004 0 Persistence Time: 2.77e+003 hr
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