Try beta.chemspider
N-(3,4-Diethoxybenzyl)-3-(4-morpholinyl)-1-propanamine
CCOc1ccc(cc1OCC)CNCCCN2CCOCC2
InChI=1S/C18H30N2O3/c1-3-22-17-7-6-16(14-18(17)23-4-2)15-19-8-5-9-20-10-12-21-13-11-20/h6-7,14,19H,3-5,8-13,15H2,1-2H3
YYZGSAQYFXBMDF-UHFFFAOYSA-N
CSID:3904580, http://www.chemspider.com/Chemical-Structure.3904580.html (accessed 09:36, Aug 1, 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) = 1.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 408.36 (Adapted Stein & Brown method) Melting Pt (deg C): 155.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-007 (Modified Grain method) Subcooled liquid VP: 5.2E-006 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): 1940 log Kow used: 1.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5161.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.96E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.271E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.96 (KowWin est) Log Kaw used: -11.693 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.653 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4591 Biowin2 (Non-Linear Model) : 0.1658 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1313 (months ) Biowin4 (Primary Survey Model) : 3.2823 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3890 Biowin6 (MITI Non-Linear Model): 0.1191 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7656 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): 0.000693 Pa (5.2E-006 mm Hg) Log Koa (Koawin est ): 13.653 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00433 Octanol/air (Koa) model: 11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.135 Mackay model : 0.257 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.8542 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.207 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.196 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2994 Log Koc: 3.476 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 = 0.812 (BCF = 6.489) log Kow used: 1.96 (estimated) Volatilization from Water: Henry LC: 4.96E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.12E+010 hours (8.832E+008 days) Half-Life from Model Lake : 2.312E+011 hours (9.635E+009 days) Removal In Wastewater Treatment: Total removal: 2.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 4.34e-007 0.874 1000 Water 24 1.44e+003 1000 Soil 75.9 2.88e+003 1000 Sediment 0.0906 1.3e+004 0 Persistence Time: 1.86e+003 hr
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