Try beta.chemspider
3-(2,3-Dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl cyclohexanecarboxylate
c1cc2c(cc1c3coc4cc(ccc4c3=O)OC(=O)C5CCCCC5)OCCO2
InChI=1S/C24H22O6/c25-23-18-8-7-17(30-24(26)15-4-2-1-3-5-15)13-21(18)29-14-19(23)16-6-9-20-22(12-16)28-11-10-27-20/h6-9,12-15H,1-5,10-11H2
JRWLYLSFDBVWPS-UHFFFAOYSA-N
CSID:1518362, http://www.chemspider.com/Chemical-Structure.1518362.html (accessed 14:27, May 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.66 (Adapted Stein & Brown method) Melting Pt (deg C): 223.18 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-011 (Modified Grain method) Subcooled liquid VP: 7.3E-009 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): 2.216 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 262.6 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 : 3.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.332E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -7.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.469 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3070 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3927 (weeks-months) Biowin4 (Primary Survey Model) : 3.4389 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1627 Biowin6 (MITI Non-Linear Model): 0.0107 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4710 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): 9.73E-007 Pa (7.3E-009 mm Hg) Log Koa (Koawin est ): 11.469 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08 Octanol/air (Koa) model: 0.0723 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.853 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 418.0291 E-12 cm3/molecule-sec Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.422 Min Ozone Reaction: OVERALL Ozone Rate Constant = 6.345000 E-17 cm3/molecule-sec Half-Life = 0.181 Days (at 7E11 mol/cm3) Half-Life = 4.335 Hrs Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 44.55 Log Koc: 1.649 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.485E-002 L/mol-sec Kb Half-Life at pH 8: 1.479 years Kb Half-Life at pH 7: 14.794 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.096 (BCF = 124.6) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 3.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.334E+006 hours (1.389E+005 days) Half-Life from Model Lake : 3.637E+007 hours (1.516E+006 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0222 0.538 1000 Water 17.4 900 1000 Soil 80.9 1.8e+003 1000 Sediment 1.71 8.1e+003 0 Persistence Time: 1.1e+003 hr
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