5-Methyl-2-(3,4,5-trimethoxyphenyl)-10,11-dihydro-2H-cyclopenta[c]pyrano[2,3-f]chromene-4,8(3H,9H)-dione
Cc1cc2c(c3c(c(=O)o2)CCC3)c4c1C(=O)CC(O4)c5cc(c(c(c5)OC)OC)OC
InChI=1S/C25H24O7/c1-12-8-18-22(14-6-5-7-15(14)25(27)32-18)24-21(12)16(26)11-17(31-24)13-9-19(28-2)23(30-4)20(10-13)29-3/h8-10,17H,5-7,11H2,1-4H3
OGAAXLDNNNRKOJ-UHFFFAOYSA-N
CSID:21360713, http://www.chemspider.com/Chemical-Structure.21360713.html (accessed 06:42, Mar 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) = 4.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.31 (Adapted Stein & Brown method) Melting Pt (deg C): 253.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.77E-013 (Modified Grain method) Subcooled liquid VP: 1.49E-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): 0.3652 log Kow used: 4.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.033408 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.75E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.501E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.33 (KowWin est) Log Kaw used: -12.446 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.776 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3031 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0450 (months ) Biowin4 (Primary Survey Model) : 3.6647 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7926 Biowin6 (MITI Non-Linear Model): 0.6059 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0156 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): 1.99E-008 Pa (1.49E-010 mm Hg) Log Koa (Koawin est ): 16.776 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 151 Octanol/air (Koa) model: 1.47E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.5139 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.509 Min Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min 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 : 1.002E+005 Log Koc: 5.001 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.792 (BCF = 62) log Kow used: 4.33 (estimated) Volatilization from Water: Henry LC: 8.75E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.398E+011 hours (5.825E+009 days) Half-Life from Model Lake : 1.525E+012 hours (6.354E+010 days) Removal In Wastewater Treatment: Total removal: 46.89 percent Total biodegradation: 0.45 percent Total sludge adsorption: 46.44 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 0.000382 0.23 1000 Water 8.28 1.44e+003 1000 Soil 86.2 2.88e+003 1000 Sediment 5.49 1.3e+004 0 Persistence Time: 2.89e+003 hr
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