2-[4-(Benzyloxy)-3,5-dimethoxyphenyl]ethanamine
O(c1c(OC)cc(cc1OC)CCN)Cc2ccccc2 CopyCopied
InChI=1S/C17H21NO3/c1-19-15-10-14(8-9-18)11-16(20-2)17(15)21-12-13-6-4-3-5-7-13/h3-7,10-11H,8-9,12,18H2,1-2H3 CopyCopied
BUJBXOZJFOWVCR-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.56 Log Kow (Exper. database match) = 2.40 Exper. Ref: Sangster (1993) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.58 (Adapted Stein & Brown method) Melting Pt (deg C): 150.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.67E-007 (Modified Grain method) Subcooled liquid VP: 1.06E-005 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): 1321 log Kow used: 2.40 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.178 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-011 atm-m3/mole Group Method: 1.25E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.623E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (exp database) Log Kaw used: -9.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.655 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3431 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3614 (weeks-months) Biowin4 (Primary Survey Model) : 3.6441 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4726 Biowin6 (MITI Non-Linear Model): 0.2638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8353 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): 0.00141 Pa (1.06E-005 mm Hg) Log Koa (Koawin est ): 11.655 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00212 Octanol/air (Koa) model: 0.111 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0712 Mackay model : 0.145 Octanol/air (Koa) model: 0.899 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 240.1895 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.534 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.769E+004 Log Koc: 4.678 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 = 1.148 (BCF = 14.06) log Kow used: 2.40 (expkow database) Volatilization from Water: Henry LC: 1.25E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.94E+005 hours (3.308E+004 days) Half-Life from Model Lake : 8.662E+006 hours (3.609E+005 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 0.00953 1.07 1000 Water 18.3 900 1000 Soil 81.5 1.8e+003 1000 Sediment 0.126 8.1e+003 0 Persistence Time: 1.43e+003 hr
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