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Ethyl 3-(4,8-dimethyl-2-oxo-7-{2-oxo-2-[4-(1-pyrrolidinyl)phenyl]ethoxy}-2H-chromen-3-yl)propanoate
CCOC(=O)CCc1c(c2ccc(c(c2oc1=O)C)OCC(=O)c3ccc(cc3)N4CCCC4)C
InChI=1S/C28H31NO6/c1-4-33-26(31)14-12-23-18(2)22-11-13-25(19(3)27(22)35-28(23)32)34-17-24(30)20-7-9-21(10-8-20)29-15-5-6-16-29/h7-11,13H,4-6,12,14-17H2,1-3H3
IQBQGUXGKNBLJM-UHFFFAOYSA-N
CSID:2227790, http://www.chemspider.com/Chemical-Structure.2227790.html (accessed 18:55, Apr 26, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.05 (Adapted Stein & Brown method) Melting Pt (deg C): 265.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.77E-014 (Modified Grain method) Subcooled liquid VP: 3.36E-011 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): 0.01499 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.257E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -11.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.302 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8567 Biowin2 (Non-Linear Model) : 0.9894 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0140 (months ) Biowin4 (Primary Survey Model) : 3.3150 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5752 Biowin6 (MITI Non-Linear Model): 0.2106 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5885 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): 4.48E-009 Pa (3.36E-011 mm Hg) Log Koa (Koawin est ): 17.302 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 670 Octanol/air (Koa) model: 4.92E+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 = 220.8539 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.581 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 1.167E+004 Log Koc: 4.067 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 = 2.808 (BCF = 642.9) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 5.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.348E+010 hours (9.782E+008 days) Half-Life from Model Lake : 2.561E+011 hours (1.067E+010 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.15 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 0.0025 0.245 1000 Water 4.21 1.44e+003 1000 Soil 48.3 2.88e+003 1000 Sediment 47.5 1.3e+004 0 Persistence Time: 3.52e+003 hr
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