2-(8,9-Dimethoxy-6-oxo-1,2,6,6a,12,12a-hexahydrochromeno[3,4-b]furo[2,3-h]chromen-2-yl)-2-propen-1-yl acetate
CC(=O)OCC(=C)C1Cc2c(ccc3c2OC4COc5cc(c(cc5C4C3=O)OC)OC)O1
InChI=1S/C25H24O8/c1-12(10-30-13(2)26)18-8-16-17(32-18)6-5-14-24(27)23-15-7-20(28-3)21(29-4)9-19(15)31-11-22(23)33-25(14)16/h5-7,9,18,22-23H,1,8,10-11H2,2-4H3
PFNURIKAZGDCKX-UHFFFAOYSA-N
CSID:3074196, http://www.chemspider.com/Chemical-Structure.3074196.html (accessed 06:06, Apr 20, 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) = 2.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.18 (Adapted Stein & Brown method) Melting Pt (deg C): 233.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.09E-011 (Modified Grain method) Subcooled liquid VP: 1.94E-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): 23.95 log Kow used: 2.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3283 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 : 1.98E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.709E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.08 (KowWin est) Log Kaw used: -13.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.172 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4688 Biowin2 (Non-Linear Model) : 0.6623 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0505 (months ) Biowin4 (Primary Survey Model) : 3.5450 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5626 Biowin6 (MITI Non-Linear Model): 0.1012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3046 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): 2.59E-007 Pa (1.94E-009 mm Hg) Log Koa (Koawin est ): 15.172 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.6 Octanol/air (Koa) model: 365 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 653.3138 E-12 cm3/molecule-sec Half-Life = 0.016 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.788 Min Ozone Reaction: OVERALL Ozone Rate Constant = 10.937500 E-17 cm3/molecule-sec Half-Life = 0.105 Days (at 7E11 mol/cm3) Half-Life = 2.515 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 310.5 Log Koc: 2.492 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec Kb Half-Life at pH 8: 23.141 days Kb Half-Life at pH 7: 231.410 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.903 (BCF = 8.005) log Kow used: 2.08 (estimated) Volatilization from Water: Henry LC: 1.98E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.29E+011 hours (2.621E+010 days) Half-Life from Model Lake : 6.862E+012 hours (2.859E+011 days) Removal In Wastewater Treatment: Total removal: 2.33 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.23 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 9.76e-006 0.34 1000 Water 21.5 1.44e+003 1000 Soil 78.4 2.88e+003 1000 Sediment 0.0938 1.3e+004 0 Persistence Time: 1.97e+003 hr
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