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2-[4-(2-Aminoethyl)-2-methoxyphenoxy]-N,N-dimethylethanamine
CN(C)CCOc1ccc(cc1OC)CCN
InChI=1S/C13H22N2O2/c1-15(2)8-9-17-12-5-4-11(6-7-14)10-13(12)16-3/h4-5,10H,6-9,14H2,1-3H3
QMMSALLCAIMBTP-UHFFFAOYSA-N
CSID:20504466, http://www.chemspider.com/Chemical-Structure.20504466.html (accessed 15:46, Jun 16, 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) = 0.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.39 (Adapted Stein & Brown method) Melting Pt (deg C): 104.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.45E-005 (Modified Grain method) Subcooled liquid VP: 0.000326 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): 7.335e+004 log Kow used: 0.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16328 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-012 atm-m3/mole Group Method: 5.87E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.330E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.68 (KowWin est) Log Kaw used: -10.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.797 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9011 Biowin2 (Non-Linear Model) : 0.9730 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2510 (weeks-months) Biowin4 (Primary Survey Model) : 3.3449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4605 Biowin6 (MITI Non-Linear Model): 0.2225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2743 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): 0.0435 Pa (0.000326 mm Hg) Log Koa (Koawin est ): 10.797 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.9E-005 Octanol/air (Koa) model: 0.0154 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00249 Mackay model : 0.00549 Octanol/air (Koa) model: 0.552 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.8226 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.691 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00399 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1526 Log Koc: 3.184 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 = 0.500 (BCF = 3.162) log Kow used: 0.68 (estimated) Volatilization from Water: Henry LC: 5.87E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.54E+007 hours (6.416E+005 days) Half-Life from Model Lake : 1.68E+008 hours (6.999E+006 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.000786 1.38 1000 Water 43.5 900 1000 Soil 56.4 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.01e+003 hr
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