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3-Ethoxy-N-{3-methoxy-4-[(2-methylbenzyl)oxy]benzyl}-1-propanamine
CCOCCCNCc1ccc(c(c1)OC)OCc2ccccc2C
InChI=1S/C21H29NO3/c1-4-24-13-7-12-22-15-18-10-11-20(21(14-18)23-3)25-16-19-9-6-5-8-17(19)2/h5-6,8-11,14,22H,4,7,12-13,15-16H2,1-3H3
JEAPGVOCVLADJA-UHFFFAOYSA-N
CSID:1419034, http://www.chemspider.com/Chemical-Structure.1419034.html (accessed 03:39, Apr 27, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 432.93 (Adapted Stein & Brown method) Melting Pt (deg C): 163.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.84E-008 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 20.01 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2626 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.15E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.093E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -9.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.468 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7090 Biowin2 (Non-Linear Model) : 0.7080 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2648 (weeks-months) Biowin4 (Primary Survey Model) : 3.4714 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3016 Biowin6 (MITI Non-Linear Model): 0.0772 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0025 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): 0.000173 Pa (1.3E-006 mm Hg) Log Koa (Koawin est ): 13.468 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0173 Octanol/air (Koa) model: 7.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.385 Mackay model : 0.581 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.6579 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.809 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.483 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.153E+004 Log Koc: 4.333 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 = 2.490 (BCF = 309.2) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 1.15E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.435E+007 hours (3.931E+006 days) Half-Life from Model Lake : 1.029E+009 hours (4.289E+007 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.000147 1.62 1000 Water 10.7 900 1000 Soil 85.7 1.8e+003 1000 Sediment 3.52 8.1e+003 0 Persistence Time: 1.91e+003 hr
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