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Ethyl 5-hydroxy-2-methyl-4-[4-morpholinyl(3-pyridinyl)methyl]naphtho[1,2-b]furan-3-carboxylate
CCOC(=O)c1c(oc2c1c(c(c3c2cccc3)O)C(c4cccnc4)N5CCOCC5)C
InChI=1S/C26H26N2O5/c1-3-32-26(30)20-16(2)33-25-19-9-5-4-8-18(19)24(29)22(21(20)25)23(17-7-6-10-27-15-17)28-11-13-31-14-12-28/h4-10,15,23,29H,3,11-14H2,1-2H3
QEAFXEGZLCSZLA-UHFFFAOYSA-N
CSID:2560948, http://www.chemspider.com/Chemical-Structure.2560948.html (accessed 19:20, Apr 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 593.00 (Adapted Stein & Brown method) Melting Pt (deg C): 256.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.76E-014 (Modified Grain method) Subcooled liquid VP: 9.14E-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): 42.18 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7969 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.844E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -18.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.010 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1724 Biowin2 (Non-Linear Model) : 0.0063 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8565 (months ) Biowin4 (Primary Survey Model) : 3.0872 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0989 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2381 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): 1.22E-009 Pa (9.14E-012 mm Hg) Log Koa (Koawin est ): 22.010 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.46E+003 Octanol/air (Koa) model: 2.51E+009 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 = 178.4921 E-12 cm3/molecule-sec Half-Life = 0.060 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.719 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.759E+006 Log Koc: 6.245 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.319 (BCF = 208.3) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.99E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.217E+016 hours (2.59E+015 days) Half-Life from Model Lake : 6.782E+017 hours (2.826E+016 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 1.58e-008 1.44 1000 Water 8.59 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.12 1.3e+004 0 Persistence Time: 2.91e+003 hr
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