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Ethyl 3-{7-[2-(diethylamino)-2-oxoethoxy]-4,8-dimethyl-2-oxo-2H-chromen-3-yl}propanoate
CCN(CC)C(=O)COc1ccc2c(c(c(=O)oc2c1C)CCC(=O)OCC)C
InChI=1S/C22H29NO6/c1-6-23(7-2)19(24)13-28-18-11-9-16-14(4)17(10-12-20(25)27-8-3)22(26)29-21(16)15(18)5/h9,11H,6-8,10,12-13H2,1-5H3
BJYLPCZINYCZTN-UHFFFAOYSA-N
CSID:1385102, http://www.chemspider.com/Chemical-Structure.1385102.html (accessed 05:33, Jun 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) = 3.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.93 (Adapted Stein & Brown method) Melting Pt (deg C): 231.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-011 (Modified Grain method) Subcooled liquid VP: 2.49E-009 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): 3.477 log Kow used: 3.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.4434 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.275E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.42 (KowWin est) Log Kaw used: -11.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.178 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3005 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4008 (weeks-months) Biowin4 (Primary Survey Model) : 3.9376 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8772 Biowin6 (MITI Non-Linear Model): 0.7651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0649 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): 3.32E-007 Pa (2.49E-009 mm Hg) Log Koa (Koawin est ): 15.178 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.04 Octanol/air (Koa) model: 370 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.7650 E-12 cm3/molecule-sec Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.354 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4546 Log Koc: 3.658 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 = 1.936 (BCF = 86.26) log Kow used: 3.42 (estimated) Volatilization from Water: Henry LC: 4.27E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.754E+010 hours (1.148E+009 days) Half-Life from Model Lake : 3.005E+011 hours (1.252E+010 days) Removal In Wastewater Treatment: Total removal: 11.34 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.17 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 0.000171 0.278 1000 Water 11.8 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.709 8.1e+003 0 Persistence Time: 1.81e+003 hr
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