3',6'-Dihydroxy-5-[2-(1H-imidazol-1-yl)-2-oxoethyl]-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
c1cc2c(cc1CC(=O)n3ccnc3)C(=O)OC24c5ccc(cc5Oc6c4ccc(c6)O)O
InChI=1S/C25H16N2O6/c28-15-2-5-19-21(11-15)32-22-12-16(29)3-6-20(22)25(19)18-4-1-14(9-17(18)24(31)33-25)10-23(30)27-8-7-26-13-27/h1-9,11-13,28-29H,10H2
XPAGMQMUQHZWID-UHFFFAOYSA-N
CSID:112159, http://www.chemspider.com/Chemical-Structure.112159.html (accessed 22:49, Sep 30, 2023)
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) = 2.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 697.26 (Adapted Stein & Brown method) Melting Pt (deg C): 304.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.64E-019 (Modified Grain method) Subcooled liquid VP: 6.26E-016 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): 2.034 log Kow used: 2.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.6558 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.322E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.80 (KowWin est) Log Kaw used: -19.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.834 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9463 Biowin2 (Non-Linear Model) : 0.9771 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1338 (months ) Biowin4 (Primary Survey Model) : 3.3758 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1799 Biowin6 (MITI Non-Linear Model): 0.0235 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2538 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): 8.35E-014 Pa (6.26E-016 mm Hg) Log Koa (Koawin est ): 21.834 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.59E+007 Octanol/air (Koa) model: 1.67E+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 = 200.9805 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.639 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 : 4.281E+005 Log Koc: 5.632 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 = 1.460 (BCF = 28.82) log Kow used: 2.80 (estimated) Volatilization from Water: Henry LC: 2.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.437E+017 hours (2.265E+016 days) Half-Life from Model Lake : 5.931E+018 hours (2.471E+017 days) Removal In Wastewater Treatment: Total removal: 4.31 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.20 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 3.96e-005 1.28 1000 Water 11.9 1.44e+003 1000 Soil 87.9 2.88e+003 1000 Sediment 0.188 1.3e+004 0 Persistence Time: 2.58e+003 hr
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