2-(3,4,5-Trimethoxyphenoxy)ethanamine
COc1cc(cc(c1OC)OC)OCCN
InChI=1S/C11H17NO4/c1-13-9-6-8(16-5-4-12)7-10(14-2)11(9)15-3/h6-7H,4-5,12H2,1-3H3
AFJZAAPPTLXGHC-UHFFFAOYSA-N
CSID:2293772, http://www.chemspider.com/Chemical-Structure.2293772.html (accessed 17:48, Mar 28, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.88 (Adapted Stein & Brown method) Melting Pt (deg C): 99.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000113 (Modified Grain method) Subcooled liquid VP: 0.000606 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): 9.759e+004 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3117.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.01E-012 atm-m3/mole Group Method: 6.43E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.462E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -9.434 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3208 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4889 (weeks-months) Biowin4 (Primary Survey Model) : 3.8716 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9667 Biowin6 (MITI Non-Linear Model): 0.8937 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3478 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): 0.0808 Pa (0.000606 mm Hg) Log Koa (Koawin est ): 10.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E-005 Octanol/air (Koa) model: 0.00265 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00134 Mackay model : 0.00296 Octanol/air (Koa) model: 0.175 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 260.8983 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.518 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2187 Log Koc: 3.340 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: 0.60 (estimated) Volatilization from Water: Henry LC: 6.43E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.373E+004 hours (572 days) Half-Life from Model Lake : 1.499E+005 hours (6245 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 0.0788 0.984 1000 Water 51.5 900 1000 Soil 48.3 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 602 hr
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