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N-[3-(Diethylamino)propyl]-2-isobutyl-6,7-dimethoxy-1-oxo-1,2-dihydro-4-isoquinolinecarboxamide
CCN(CC)CCCNC(=O)c1cn(c(=O)c2c1cc(c(c2)OC)OC)CC(C)C
InChI=1S/C23H35N3O4/c1-7-25(8-2)11-9-10-24-22(27)19-15-26(14-16(3)4)23(28)18-13-21(30-6)20(29-5)12-17(18)19/h12-13,15-16H,7-11,14H2,1-6H3,(H,24,27)
QCUQPTVDQXIADJ-UHFFFAOYSA-N
CSID:4480325, http://www.chemspider.com/Chemical-Structure.4480325.html (accessed 17:39, May 18, 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) = 1.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 586.84 (Adapted Stein & Brown method) Melting Pt (deg C): 253.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-013 (Modified Grain method) Subcooled liquid VP: 1.62E-010 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): 85.65 log Kow used: 1.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 113.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.406E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.69 (KowWin est) Log Kaw used: -15.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.877 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0276 Biowin2 (Non-Linear Model) : 0.9913 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7970 (months ) Biowin4 (Primary Survey Model) : 3.5224 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2997 Biowin6 (MITI Non-Linear Model): 0.0436 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7702 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): 2.16E-008 Pa (1.62E-010 mm Hg) Log Koa (Koawin est ): 16.877 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 139 Octanol/air (Koa) model: 1.85E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 164.2952 E-12 cm3/molecule-sec Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.781 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.632E+004 Log Koc: 4.213 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 = 0.602 (BCF = 4.001) log Kow used: 1.69 (estimated) Volatilization from Water: Henry LC: 1.59E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.524E+013 hours (3.135E+012 days) Half-Life from Model Lake : 8.208E+014 hours (3.42E+013 days) Removal In Wastewater Treatment: Total removal: 2.04 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 1.26e-006 1.4 1000 Water 30.3 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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