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2-(1,3-Benzodioxol-5-yl)-6-methoxy-N-[3-(4-morpholinyl)propyl]-4-quinolinecarboxamide
COc1ccc2c(c1)c(cc(n2)c3ccc4c(c3)OCO4)C(=O)NCCCN5CCOCC5
InChI=1S/C25H27N3O5/c1-30-18-4-5-21-19(14-18)20(25(29)26-7-2-8-28-9-11-31-12-10-28)15-22(27-21)17-3-6-23-24(13-17)33-16-32-23/h3-6,13-15H,2,7-12,16H2,1H3,(H,26,29)
RXDIJVWCVTXLQL-UHFFFAOYSA-N
CSID:2720648, http://www.chemspider.com/Chemical-Structure.2720648.html (accessed 01:17, May 14, 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) = 1.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.52 (Adapted Stein & Brown method) Melting Pt (deg C): 277.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-014 (Modified Grain method) Subcooled liquid VP: 7.19E-012 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): 55.48 log Kow used: 1.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 39060 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.258E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.68 (KowWin est) Log Kaw used: -19.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.958 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3717 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8127 (months ) Biowin4 (Primary Survey Model) : 3.1645 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0850 Biowin6 (MITI Non-Linear Model): 0.0017 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6043 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): 9.59E-010 Pa (7.19E-012 mm Hg) Log Koa (Koawin est ): 20.958 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E+003 Octanol/air (Koa) model: 2.23E+008 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 = 458.6113 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.792 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 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 : 778.8 Log Koc: 2.891 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 = 0.591 (BCF = 3.902) log Kow used: 1.68 (estimated) Volatilization from Water: Henry LC: 1.29E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.623E+017 hours (4.009E+016 days) Half-Life from Model Lake : 1.05E+019 hours (4.374E+017 days) Removal In Wastewater Treatment: Total removal: 2.04 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.94 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 2.66e-009 0.435 1000 Water 30.5 1.44e+003 1000 Soil 69.4 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.62e+003 hr
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