Try beta.chemspider
isobutyl 2-[4-oxo-3-(2,3,5-trimethylphenoxy)chromen-7-yl]oxyacetate
Cc1cc(c(c(c1)Oc2coc3cc(ccc3c2=O)OCC(=O)OCC(C)C)C)C
InChI=1S/C24H26O6/c1-14(2)11-29-23(25)13-27-18-6-7-19-21(10-18)28-12-22(24(19)26)30-20-9-15(3)8-16(4)17(20)5/h6-10,12,14H,11,13H2,1-5H3
IITQHKYNIALIDU-UHFFFAOYSA-N
CSID:1008155, http://www.chemspider.com/Chemical-Structure.1008155.html (accessed 14:50, Apr 23, 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) = 5.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 507.55 (Adapted Stein & Brown method) Melting Pt (deg C): 216.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-010 (Modified Grain method) Subcooled liquid VP: 1.77E-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): 0.03541 log Kow used: 5.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0053878 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 : 6.15E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.471E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.70 (KowWin est) Log Kaw used: -7.600 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.300 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2929 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0109 (months ) Biowin4 (Primary Survey Model) : 3.4880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7588 Biowin6 (MITI Non-Linear Model): 0.5677 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7889 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): 2.36E-006 Pa (1.77E-008 mm Hg) Log Koa (Koawin est ): 13.300 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.27 Octanol/air (Koa) model: 4.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.979 Mackay model : 0.99 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 237.1481 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.541 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.375000 E-17 cm3/molecule-sec Half-Life = 0.262 Days (at 7E11 mol/cm3) Half-Life = 6.287 Hrs Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.25E+004 Log Koc: 4.352 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.292E+000 L/mol-sec Kb Half-Life at pH 8: 3.499 days Kb Half-Life at pH 7: 34.993 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.853 (BCF = 712.5) log Kow used: 5.70 (estimated) Volatilization from Water: Henry LC: 6.15E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.929E+006 hours (8.037E+004 days) Half-Life from Model Lake : 2.104E+007 hours (8.767E+005 days) Removal In Wastewater Treatment: Total removal: 90.34 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.58 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 0.0116 0.923 1000 Water 4.16 1.44e+003 1000 Soil 44.5 2.88e+003 1000 Sediment 51.3 1.3e+004 0 Persistence Time: 3.39e+003 hr
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