4-Hydroxy-3-(6-hydroxy-5-methyl-3,6-dihydro-2H-pyran-2-yl)-7-methoxy-2,3,8-trimethyl-2,3-dihydronaphtho[1,2-b]furan-6,9-dione
CC1C(c2c(cc3c(c2O1)C(=O)C(=C(C3=O)OC)C)O)(C)C4CC=C(C(O4)O)C
InChI=1S/C22H24O7/c1-9-6-7-14(29-21(9)26)22(4)11(3)28-20-15-12(8-13(23)16(20)22)18(25)19(27-5)10(2)17(15)24/h6,8,11,14,21,23,26H,7H2,1-5H3
QYYCUZABDGTLCM-UHFFFAOYSA-N
CSID:116471, http://www.chemspider.com/Chemical-Structure.116471.html (accessed 06:26, 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) = 2.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 554.42 (Adapted Stein & Brown method) Melting Pt (deg C): 238.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.97E-014 (Modified Grain method) Subcooled liquid VP: 3.93E-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): 558.1 log Kow used: 2.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6884.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ethers Quinone/Hydroquinone Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.65E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.860E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.14 (KowWin est) Log Kaw used: -18.451 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.591 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0984 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1981 (months ) Biowin4 (Primary Survey Model) : 3.2989 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3210 Biowin6 (MITI Non-Linear Model): 0.0137 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9734 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): 5.24E-010 Pa (3.93E-012 mm Hg) Log Koa (Koawin est ): 20.591 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.73E+003 Octanol/air (Koa) model: 9.57E+007 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 = 345.3469 E-12 cm3/molecule-sec Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 22.300 Min Ozone Reaction: OVERALL Ozone Rate Constant = 48.687500 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 33.894 Min Reaction With Nitrate Radicals May Be Important! 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 : 10 Log Koc: 1.000 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 = -0.343 (BCF = 0.454) log Kow used: 2.14 (estimated) Volatilization from Water: Henry LC: 8.65E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.354E+017 hours (5.644E+015 days) Half-Life from Model Lake : 1.478E+018 hours (6.157E+016 days) Removal In Wastewater Treatment: Total removal: 2.40 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.30 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 2.07e-008 0.321 1000 Water 20.3 1.44e+003 1000 Soil 79.6 2.88e+003 1000 Sediment 0.0961 1.3e+004 0 Persistence Time: 2.03e+003 hr
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