4-(2-{[2-(4-Aminophenoxy)ethyl](methyl)amino}ethyl)aniline
CN(CCc1ccc(cc1)N)CCOc2ccc(cc2)N
InChI=1S/C17H23N3O/c1-20(11-10-14-2-4-15(18)5-3-14)12-13-21-17-8-6-16(19)7-9-17/h2-9H,10-13,18-19H2,1H3
QZYRUZJJDBUKII-UHFFFAOYSA-N
CSID:13689808, http://www.chemspider.com/Chemical-Structure.13689808.html (accessed 13:05, Apr 18, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.15 (Adapted Stein & Brown method) Melting Pt (deg C): 174.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-008 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 3530 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 201.74 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.81E-015 atm-m3/mole Group Method: 8.88E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.053E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -12.940 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.850 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1255 Biowin2 (Non-Linear Model) : 0.0140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9108 (months ) Biowin4 (Primary Survey Model) : 2.9398 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1832 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5032 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): 0.000136 Pa (1.02E-006 mm Hg) Log Koa (Koawin est ): 14.850 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0221 Octanol/air (Koa) model: 174 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.443 Mackay model : 0.638 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 316.5071 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.332 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.541 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.65E+004 Log Koc: 4.218 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 = 0.773 (BCF = 5.934) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 8.88E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.114E+011 hours (4.641E+009 days) Half-Life from Model Lake : 1.215E+012 hours (5.063E+010 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 1.36e-007 0.811 1000 Water 25.1 1.44e+003 1000 Soil 74.8 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.81e+003 hr
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