5-(3-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-2-hydroxypropoxy)-8-(2-oxopropoxy)-3,4-dihydro-2(1H)-quinolinone
CC(=O)COc1ccc(c2c1NC(=O)CC2)OCC(CNCCc3ccc(c(c3)OC)OC)O
InChI=1S/C25H32N2O7/c1-16(28)14-33-22-8-7-20(19-5-9-24(30)27-25(19)22)34-15-18(29)13-26-11-10-17-4-6-21(31-2)23(12-17)32-3/h4,6-8,12,18,26,29H,5,9-11,13-15H2,1-3H3,(H,27,30)
IXJJPGSXJXQFGI-UHFFFAOYSA-N
CSID:62083, http://www.chemspider.com/Chemical-Structure.62083.html (accessed 14:48, 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) = 1.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 657.35 (Adapted Stein & Brown method) Melting Pt (deg C): 286.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.82E-018 (Modified Grain method) Subcooled liquid VP: 2.21E-015 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): 103.5 log Kow used: 1.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 421.38 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.694E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.19 (KowWin est) Log Kaw used: -22.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.6891 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8805 (months ) Biowin4 (Primary Survey Model) : 3.6933 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6237 Biowin6 (MITI Non-Linear Model): 0.2457 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2429 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): 2.95E-013 Pa (2.21E-015 mm Hg) Log Koa (Koawin est ): 24.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+007 Octanol/air (Koa) model: 3.4E+011 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 = 304.0080 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.332 Min Ozone Reaction: No Ozone Reaction Estimation 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 : 2861 Log Koc: 3.457 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 = -0.434 (BCF = 0.3677) log Kow used: 1.19 (estimated) Volatilization from Water: Henry LC: 2.73E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.662E+021 hours (1.942E+020 days) Half-Life from Model Lake : 5.086E+022 hours (2.119E+021 days) Removal In Wastewater Treatment: Total removal: 1.91 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.82 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 2.31e-009 0.844 1000 Water 40.5 1.44e+003 1000 Soil 59.4 2.88e+003 1000 Sediment 0.0911 1.3e+004 0 Persistence Time: 1.34e+003 hr
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