4-{[3-(5-Methyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl)propanoyl]amino}butanoic acid
Cc1c2cc3c(cc2oc(=O)c1CCC(=O)NCCCC(=O)O)occ3c4ccccc4
InChI=1S/C25H23NO6/c1-15-17(9-10-23(27)26-11-5-8-24(28)29)25(30)32-22-13-21-19(12-18(15)22)20(14-31-21)16-6-3-2-4-7-16/h2-4,6-7,12-14H,5,8-11H2,1H3,(H,26,27)(H,28,29)
WJKSGRQJLJMZDA-UHFFFAOYSA-N
CSID:1412139, http://www.chemspider.com/Chemical-Structure.1412139.html (accessed 08:57, Mar 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) = 4.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.03 (Adapted Stein & Brown method) Melting Pt (deg C): 308.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.17E-017 (Modified Grain method) Subcooled liquid VP: 1.22E-013 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): 0.5785 log Kow used: 4.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7392 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.41E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.055E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.12 (KowWin est) Log Kaw used: -16.519 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.639 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1263 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7139 (weeks-months) Biowin4 (Primary Survey Model) : 4.0472 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3873 Biowin6 (MITI Non-Linear Model): 0.0837 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1320 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): 1.63E-011 Pa (1.22E-013 mm Hg) Log Koa (Koawin est ): 20.639 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.84E+005 Octanol/air (Koa) model: 1.07E+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 = 93.5347 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.372 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 : 6.842E+004 Log Koc: 4.835 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: 4.12 (estimated) Volatilization from Water: Henry LC: 7.41E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.645E+015 hours (6.854E+013 days) Half-Life from Model Lake : 1.795E+016 hours (7.477E+014 days) Removal In Wastewater Treatment: Total removal: 35.83 percent Total biodegradation: 0.37 percent Total sludge adsorption: 35.46 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 9.14e-005 0.279 1000 Water 10.8 900 1000 Soil 85.8 1.8e+003 1000 Sediment 3.38 8.1e+003 0 Persistence Time: 1.9e+003 hr
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