Try beta.chemspider
2-Methyl-2-propanyl {[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-6-propyl-4H-chromen-7-yl]oxy}acetate
CCCc1cc2c(cc1OCC(=O)OC(C)(C)C)oc(c(c2=O)c3ccc4c(c3)OCCCO4)C
InChI=1S/C28H32O7/c1-6-8-18-13-20-23(15-22(18)33-16-25(29)35-28(3,4)5)34-17(2)26(27(20)30)19-9-10-21-24(14-19)32-12-7-11-31-21/h9-10,13-15H,6-8,11-12,16H2,1-5H3
RENGIUFAQKGREX-UHFFFAOYSA-N
CSID:3821301, http://www.chemspider.com/Chemical-Structure.3821301.html (accessed 03:19, Jul 4, 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) = 5.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.85 (Adapted Stein & Brown method) Melting Pt (deg C): 244.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-012 (Modified Grain method) Subcooled liquid VP: 4.76E-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): 0.01233 log Kow used: 5.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10294 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-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.010E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.72 (KowWin est) Log Kaw used: -8.923 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.643 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1396 Biowin2 (Non-Linear Model) : 0.0242 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8344 (months ) Biowin4 (Primary Survey Model) : 3.2739 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3443 Biowin6 (MITI Non-Linear Model): 0.0332 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1158 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): 6.35E-008 Pa (4.76E-010 mm Hg) Log Koa (Koawin est ): 14.643 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.3 Octanol/air (Koa) model: 108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 487.0649 E-12 cm3/molecule-sec Half-Life = 0.022 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.811 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 780.2 Log Koc: 2.892 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.604E+000 L/mol-sec Kb Half-Life at pH 8: 5.000 days Kb Half-Life at pH 7: 50.001 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.868 (BCF = 737.3) log Kow used: 5.72 (estimated) Volatilization from Water: Henry LC: 2.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.395E+007 hours (1.831E+006 days) Half-Life from Model Lake : 4.795E+008 hours (1.998E+007 days) Removal In Wastewater Treatment: Total removal: 90.50 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.74 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 0.00604 0.436 1000 Water 4.15 1.44e+003 1000 Soil 42.8 2.88e+003 1000 Sediment 53 1.3e+004 0 Persistence Time: 3.33e+003 hr
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