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4-Oxo-3-phenoxy-4H-chromen-7-yl ({[(2-methyl-2-propanyl)oxy]carbonyl}amino)(phenyl)acetate
CC(C)(C)OC(=O)NC(c1ccccc1)C(=O)Oc2ccc3c(c2)occ(c3=O)Oc4ccccc4
InChI=1S/C28H25NO7/c1-28(2,3)36-27(32)29-24(18-10-6-4-7-11-18)26(31)35-20-14-15-21-22(16-20)33-17-23(25(21)30)34-19-12-8-5-9-13-19/h4-17,24H,1-3H3,(H,29,32)
ODUFAHFOQVUHPD-UHFFFAOYSA-N
CSID:3067017, http://www.chemspider.com/Chemical-Structure.3067017.html (accessed 14:00, Jul 10, 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) = 4.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.55 (Adapted Stein & Brown method) Melting Pt (deg C): 246.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-012 (Modified Grain method) Subcooled liquid VP: 4.05E-010 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): 0.06211 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.53166 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.50E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.673E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.85 (KowWin est) Log Kaw used: -11.648 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.498 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6328 Biowin2 (Non-Linear Model) : 0.8047 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9580 (months ) Biowin4 (Primary Survey Model) : 3.4685 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0425 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8151 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): 5.4E-008 Pa (4.05E-010 mm Hg) Log Koa (Koawin est ): 16.498 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 55.6 Octanol/air (Koa) model: 7.73E+003 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 = 229.3486 E-12 cm3/molecule-sec Half-Life = 0.047 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.560 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.860000 E-17 cm3/molecule-sec Half-Life = 0.616 Days (at 7E11 mol/cm3) Half-Life = 14.787 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 : 8604 Log Koc: 3.935 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.168E-002 L/mol-sec Kb Half-Life at pH 8: 1.880 years Kb Half-Life at pH 7: 18.805 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.034 (BCF = 1082) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 5.5E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.35E+010 hours (9.793E+008 days) Half-Life from Model Lake : 2.564E+011 hours (1.068E+010 days) Removal In Wastewater Treatment: Total removal: 72.39 percent Total biodegradation: 0.64 percent Total sludge adsorption: 71.75 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 0.000785 1.04 1000 Water 6.81 1.44e+003 1000 Soil 78.3 2.88e+003 1000 Sediment 14.9 1.3e+004 0 Persistence Time: 3.27e+003 hr
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