Try beta.chemspider
3-Hydroxy-7-(5-methoxy-2,2-dimethyl-2H-chromen-6-yl)-2,2-dimethyl-3,4-dihydro-2H,6H-pyrano[3,2-g]chromen-6-one
CC1(C=Cc2c(ccc(c2OC)c3coc4cc5c(cc4c3=O)CC(C(O5)(C)C)O)O1)C
InChI=1S/C26H26O6/c1-25(2)9-8-16-19(31-25)7-6-15(24(16)29-5)18-13-30-21-12-20-14(10-17(21)23(18)28)11-22(27)26(3,4)32-20/h6-10,12-13,22,27H,11H2,1-5H3
KJTDZAHLWHEULN-UHFFFAOYSA-N
CSID:3780234, http://www.chemspider.com/Chemical-Structure.3780234.html (accessed 03:27, Apr 30, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.95 (Adapted Stein & Brown method) Melting Pt (deg C): 234.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-014 (Modified Grain method) Subcooled liquid VP: 7.19E-012 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): 2.817 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.177E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -15.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.045 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9202 Biowin2 (Non-Linear Model) : 0.9737 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6427 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2597 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6218 Biowin6 (MITI Non-Linear Model): 0.1530 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4619 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): 9.59E-010 Pa (7.19E-012 mm Hg) Log Koa (Koawin est ): 19.045 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.13E+003 Octanol/air (Koa) model: 2.72E+006 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 = 320.0684 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.061 Min Ozone Reaction: OVERALL Ozone Rate Constant = 12.600000 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.183 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 : 3.303E+004 Log Koc: 4.519 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 = 2.298 (BCF = 198.5) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 1.71E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.145E+013 hours (2.977E+012 days) Half-Life from Model Lake : 7.795E+014 hours (3.248E+013 days) Removal In Wastewater Treatment: Total removal: 25.31 percent Total biodegradation: 0.28 percent Total sludge adsorption: 25.02 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 5.57e-006 0.587 1000 Water 4.17 4.32e+003 1000 Soil 94.5 8.64e+003 1000 Sediment 1.33 3.89e+004 0 Persistence Time: 8.01e+003 hr
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