4-({[(4-Ethyl-8,8-dimethyl-2-oxo-9,10-dihydro-2H,8H-pyrano[2,3-f]chromen-5-yl)oxy]acetyl}amino)butanoic acid
CCC1=CC(=O)OC2=C3CCC(OC3=CC(=C12)OCC(=O)NCCCC(=O)O)(C)C
InChI=1S/C22H27NO7/c1-4-13-10-19(27)29-21-14-7-8-22(2,3)30-15(14)11-16(20(13)21)28-12-17(24)23-9-5-6-18(25)26/h10-11H,4-9,12H2,1-3H3,(H,23,24)(H,25,26)
RUNONZQVXQXFGB-UHFFFAOYSA-N
CSID:5445884, http://www.chemspider.com/Chemical-Structure.5445884.html (accessed 19:34, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 638.75 (Adapted Stein & Brown method) Melting Pt (deg C): 277.41 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-014 (Modified Grain method) Subcooled liquid VP: 7.09E-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): 1.634 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.307 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.899E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -16.138 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.848 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1404 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3240 (weeks-months) Biowin4 (Primary Survey Model) : 3.9977 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8065 Biowin6 (MITI Non-Linear Model): 0.6110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1291 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): 9.45E-010 Pa (7.09E-012 mm Hg) Log Koa (Koawin est ): 19.848 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.17E+003 Octanol/air (Koa) model: 1.73E+007 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 = 254.9158 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.504 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 777.5 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 = 0.500 (BCF = 3.162) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 1.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.72E+014 hours (2.8E+013 days) Half-Life from Model Lake : 7.331E+015 hours (3.055E+014 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 3.23e-006 0.671 1000 Water 11.3 900 1000 Soil 87.3 1.8e+003 1000 Sediment 1.35 8.1e+003 0 Persistence Time: 1.86e+003 hr
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