N-(3-Acetylphenyl)-2-(6,7-dimethoxy-3,4-dihydro-2(1H)-isoquinolinyl)acetamide
CC(=O)c1cccc(c1)NC(=O)CN2CCc3cc(c(cc3C2)OC)OC
InChI=1S/C21H24N2O4/c1-14(24)15-5-4-6-18(9-15)22-21(25)13-23-8-7-16-10-19(26-2)20(27-3)11-17(16)12-23/h4-6,9-11H,7-8,12-13H2,1-3H3,(H,22,25)
IZSLDUXLYQQBQI-UHFFFAOYSA-N
CSID:1440516, http://www.chemspider.com/Chemical-Structure.1440516.html (accessed 08:16, Mar 29, 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) = 1.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.04 (Adapted Stein & Brown method) Melting Pt (deg C): 230.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.83E-011 (Modified Grain method) Subcooled liquid VP: 2.95E-009 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): 103.2 log Kow used: 1.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 288.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.53E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.597E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.95 (KowWin est) Log Kaw used: -15.204 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.154 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9024 Biowin2 (Non-Linear Model) : 0.9461 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8624 (months ) Biowin4 (Primary Survey Model) : 3.2971 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1743 Biowin6 (MITI Non-Linear Model): 0.0326 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8770 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): 3.93E-007 Pa (2.95E-009 mm Hg) Log Koa (Koawin est ): 17.154 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.63 Octanol/air (Koa) model: 3.5E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 156.3403 E-12 cm3/molecule-sec Half-Life = 0.068 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.821 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1092 Log Koc: 3.038 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 = -0.037 (BCF = 0.9176) log Kow used: 1.95 (estimated) Volatilization from Water: Henry LC: 1.53E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.345E+013 hours (3.061E+012 days) Half-Life from Model Lake : 8.013E+014 hours (3.339E+013 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.11 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 5.18e-008 1.64 1000 Water 24.2 1.44e+003 1000 Soil 75.7 2.88e+003 1000 Sediment 0.0904 1.3e+004 0 Persistence Time: 1.85e+003 hr
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