Try beta.chemspider
3-(3,4-Dihydro-2H-1,5-benzodioxepin-7-yl)-2,8-dimethyl-4-oxo-4H-chromen-7-yl acetate
Cc1c(ccc2c1oc(c(c2=O)c3ccc4c(c3)OCCCO4)C)OC(=O)C
InChI=1S/C22H20O6/c1-12-17(28-14(3)23)8-6-16-21(24)20(13(2)27-22(12)16)15-5-7-18-19(11-15)26-10-4-9-25-18/h5-8,11H,4,9-10H2,1-3H3
CQJGDYZEMIGJCJ-UHFFFAOYSA-N
CSID:852880, http://www.chemspider.com/Chemical-Structure.852880.html (accessed 19:50, Apr 29, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 498.76 (Adapted Stein & Brown method) Melting Pt (deg C): 212.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.03E-010 (Modified Grain method) Subcooled liquid VP: 2.95E-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): 5.517 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34.999 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 : 8.54E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.749E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -8.457 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.817 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2393 Biowin2 (Non-Linear Model) : 0.0573 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3260 (weeks-months) Biowin4 (Primary Survey Model) : 3.4948 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3766 Biowin6 (MITI Non-Linear Model): 0.0638 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0228 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): 3.93E-006 Pa (2.95E-008 mm Hg) Log Koa (Koawin est ): 11.817 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.763 Octanol/air (Koa) model: 0.161 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.965 Mackay model : 0.984 Octanol/air (Koa) model: 0.928 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 307.2935 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.061 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.872499 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.530 Hrs Fraction sorbed to airborne particulates (phi): 0.974 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 67.74 Log Koc: 1.831 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.135E+000 L/mol-sec Kb Half-Life at pH 8: 1.124 days Kb Half-Life at pH 7: 11.243 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.043 (BCF = 11.05) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 8.54E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.337E+007 hours (5.571E+005 days) Half-Life from Model Lake : 1.459E+008 hours (6.078E+006 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0137 0.628 1000 Water 15 900 1000 Soil 84.2 1.8e+003 1000 Sediment 0.782 8.1e+003 0 Persistence Time: 1.35e+003 hr
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