5-(8-Amino-2-methyl-1,2,3,4-tetrahydro-4-isoquinolinyl)-2-methoxyphenol
CN1Cc2c(cccc2N)C(C1)c3ccc(c(c3)O)OC
InChI=1S/C17H20N2O2/c1-19-9-13(11-6-7-17(21-2)16(20)8-11)12-4-3-5-15(18)14(12)10-19/h3-8,13,20H,9-10,18H2,1-2H3
DOGUAYAXSQVEBS-UHFFFAOYSA-N
CSID:143024, http://www.chemspider.com/Chemical-Structure.143024.html (accessed 21:50, 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) = 1.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.72 (Adapted Stein & Brown method) Melting Pt (deg C): 182.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.83E-009 (Modified Grain method) Subcooled liquid VP: 2.1E-007 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): 5157 log Kow used: 1.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5133.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.52E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.504E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.73 (KowWin est) Log Kaw used: -13.987 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.717 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4755 Biowin2 (Non-Linear Model) : 0.1939 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1044 (months ) Biowin4 (Primary Survey Model) : 3.0894 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1125 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1983 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): 2.8E-005 Pa (2.1E-007 mm Hg) Log Koa (Koawin est ): 15.717 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.107 Octanol/air (Koa) model: 1.28E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.795 Mackay model : 0.896 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 289.9908 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.556 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.845 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.582E+004 Log Koc: 4.199 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 = 0.630 (BCF = 4.268) log Kow used: 1.73 (estimated) Volatilization from Water: Henry LC: 2.52E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.918E+012 hours (1.632E+011 days) Half-Life from Model Lake : 4.274E+013 hours (1.781E+012 days) Removal In Wastewater Treatment: Total removal: 2.06 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.97 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 1.29e-008 0.885 1000 Water 29.3 1.44e+003 1000 Soil 70.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.65e+003 hr
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