1-(3,4-Diethoxyphenyl)methanamine
CCOc1ccc(cc1OCC)CN
InChI=1S/C11H17NO2/c1-3-13-10-6-5-9(8-12)7-11(10)14-4-2/h5-7H,3-4,8,12H2,1-2H3
KLDARETZOURFAY-UHFFFAOYSA-N
CSID:2411492, http://www.chemspider.com/Chemical-Structure.2411492.html (accessed 20:09, Apr 19, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 292.37 (Adapted Stein & Brown method) Melting Pt (deg C): 77.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000917 (Modified Grain method) Subcooled liquid VP: 0.00292 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): 1.676e+004 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1047.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.77E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.406E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -6.812 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.512 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0722 Biowin2 (Non-Linear Model) : 0.9971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6759 (weeks-months) Biowin4 (Primary Survey Model) : 3.7635 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6236 Biowin6 (MITI Non-Linear Model): 0.5946 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9686 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): 0.389 Pa (0.00292 mm Hg) Log Koa (Koawin est ): 8.512 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.71E-006 Octanol/air (Koa) model: 7.98E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000278 Mackay model : 0.000616 Octanol/air (Koa) model: 0.00634 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 88.2541 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.454 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000447 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 684.5 Log Koc: 2.835 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 = 0.606 (BCF = 4.039) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 3.77E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.17E+005 hours (9042 days) Half-Life from Model Lake : 2.368E+006 hours (9.865E+004 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 0.0332 2.91 1000 Water 30.3 900 1000 Soil 69.6 1.8e+003 1000 Sediment 0.0874 8.1e+003 0 Persistence Time: 1.13e+003 hr
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