Try beta.chemspider
Methyl {[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-4-oxo-2-propyl-4H-chromen-7-yl]oxy}acetate
CCCc1c(c(=O)c2cc(c(cc2o1)OCC(=O)OC)CC)c3ccc4c(c3)OCCCO4
InChI=1S/C26H28O7/c1-4-7-20-25(17-8-9-19-23(13-17)31-11-6-10-30-19)26(28)18-12-16(5-2)21(14-22(18)33-20)32-15-24(27)29-3/h8-9,12-14H,4-7,10-11,15H2,1-3H3
SRRPPYOIYQCMJU-UHFFFAOYSA-N
CSID:852767, http://www.chemspider.com/Chemical-Structure.852767.html (accessed 23:23, Jun 15, 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): 557.23 (Adapted Stein & Brown method) Melting Pt (deg C): 239.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.58E-012 (Modified Grain method) Subcooled liquid VP: 9.49E-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): 0.103 log Kow used: 4.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.46702 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 : 1.66E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.648E-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: -9.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.018 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3369 Biowin2 (Non-Linear Model) : 0.1714 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1085 (months ) Biowin4 (Primary Survey Model) : 3.4678 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4088 Biowin6 (MITI Non-Linear Model): 0.0711 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5964 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): 1.27E-007 Pa (9.49E-010 mm Hg) Log Koa (Koawin est ): 14.018 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 23.7 Octanol/air (Koa) model: 25.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 457.8477 E-12 cm3/molecule-sec Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.820 Min Ozone Reaction: OVERALL Ozone Rate Constant = 30.874998 E-17 cm3/molecule-sec Half-Life = 0.037 Days (at 7E11 mol/cm3) Half-Life = 53.449 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 370.4 Log Koc: 2.569 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.452E+000 L/mol-sec Kb Half-Life at pH 8: 1.802 days Kb Half-Life at pH 7: 18.017 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.197 (BCF = 157.4) log Kow used: 4.85 (estimated) Volatilization from Water: Henry LC: 1.66E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.503E+007 hours (3.126E+006 days) Half-Life from Model Lake : 8.185E+008 hours (3.41E+007 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 0.00734 0.344 1000 Water 9.7 1.44e+003 1000 Soil 69 2.88e+003 1000 Sediment 21.3 1.3e+004 0 Persistence Time: 2.11e+003 hr
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