Try beta.chemspider
isobutyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-chromen-7-yl]oxyacetate
Cc1ccc(c(c1)Oc2coc3cc(ccc3c2=O)OCC(=O)OCC(C)C)C
InChI=1S/C23H24O6/c1-14(2)11-28-22(24)13-26-17-7-8-18-20(10-17)27-12-21(23(18)25)29-19-9-15(3)5-6-16(19)4/h5-10,12,14H,11,13H2,1-4H3
KIUOHOATNGCPFY-UHFFFAOYSA-N
CSID:1003423, http://www.chemspider.com/Chemical-Structure.1003423.html (accessed 08:44, Jun 5, 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) = 4.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.54 (Adapted Stein & Brown method) Melting Pt (deg C): 208.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.06E-010 (Modified Grain method) Subcooled liquid VP: 4.49E-008 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): 0.5013 log Kow used: 4.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.059 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 : 2.92E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.265E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.46 (KowWin est) Log Kaw used: -6.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.383 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2863 Biowin2 (Non-Linear Model) : 0.0794 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2157 (months ) Biowin4 (Primary Survey Model) : 3.4031 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3737 Biowin6 (MITI Non-Linear Model): 0.0663 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3174 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): 5.99E-006 Pa (4.49E-008 mm Hg) Log Koa (Koawin est ): 11.383 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.501 Octanol/air (Koa) model: 0.0593 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.948 Mackay model : 0.976 Octanol/air (Koa) model: 0.826 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 312.1035 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.675 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.100000 E-17 cm3/molecule-sec Half-Life = 0.225 Days (at 7E11 mol/cm3) Half-Life = 5.393 Hrs Fraction sorbed to airborne particulates (phi): 0.962 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 107.5 Log Koc: 2.031 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.174E+000 L/mol-sec Kb Half-Life at pH 8: 6.836 days Kb Half-Life at pH 7: 68.357 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.733 (BCF = 541.3) log Kow used: 4.46 (estimated) Volatilization from Water: Henry LC: 2.92E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.992E+005 hours (1.663E+004 days) Half-Life from Model Lake : 4.355E+006 hours (1.815E+005 days) Removal In Wastewater Treatment: Total removal: 53.91 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.40 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 0.0172 0.714 1000 Water 11.7 1.44e+003 1000 Soil 77.8 2.88e+003 1000 Sediment 10.5 1.3e+004 0 Persistence Time: 1.86e+003 hr
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