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2-[2-Methoxy-4-(2-phenylethoxy)phenyl]ethanamine
COC1=C(C=CC(=C1)OCCC2=CC=CC=C2)CCN
InChI=1S/C17H21NO2/c1-19-17-13-16(8-7-15(17)9-11-18)20-12-10-14-5-3-2-4-6-14/h2-8,13H,9-12,18H2,1H3
FGCUUVXZCGWSBT-UHFFFAOYSA-N
CSID:9219047, http://www.chemspider.com/Chemical-Structure.9219047.html (accessed 20:31, Apr 26, 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) = 3.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 383.54 (Adapted Stein & Brown method) Melting Pt (deg C): 136.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.58E-006 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 126.9 log Kow used: 3.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-010 atm-m3/mole Group Method: 3.38E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.446E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.70 (KowWin est) Log Kaw used: -7.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2734 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3800 (weeks-months) Biowin4 (Primary Survey Model) : 3.5216 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3822 Biowin6 (MITI Non-Linear Model): 0.2047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5530 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): 0.00277 Pa (2.08E-005 mm Hg) Log Koa (Koawin est ): 11.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00108 Octanol/air (Koa) model: 0.0986 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0376 Mackay model : 0.0796 Octanol/air (Koa) model: 0.888 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.9393 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0586 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.753E+004 Log Koc: 4.440 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 = 2.148 (BCF = 140.6) log Kow used: 3.70 (estimated) Volatilization from Water: Henry LC: 3.38E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.853E+005 hours (1.189E+004 days) Half-Life from Model Lake : 3.113E+006 hours (1.297E+005 days) Removal In Wastewater Treatment: Total removal: 18.44 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.21 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 0.0166 1.05 1000 Water 13.6 900 1000 Soil 84.8 1.8e+003 1000 Sediment 1.58 8.1e+003 0 Persistence Time: 1.47e+003 hr
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