5-Hydroxy-8,8-dimethyl-3-(2,4,5-trimethoxyphenyl)-4H,8H-pyrano[2,3-f]chromen-4-one
CC1(C=Cc2c(cc(c3c2occ(c3=O)c4cc(c(cc4OC)OC)OC)O)O1)C
InChI=1S/C23H22O7/c1-23(2)7-6-12-17(30-23)9-15(24)20-21(25)14(11-29-22(12)20)13-8-18(27-4)19(28-5)10-16(13)26-3/h6-11,24H,1-5H3
WNIRAQXHOVJVDB-UHFFFAOYSA-N
CSID:10393042, http://www.chemspider.com/Chemical-Structure.10393042.html (accessed 14:27, Mar 21, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.83 (Adapted Stein & Brown method) Melting Pt (deg C): 229.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-012 (Modified Grain method) Subcooled liquid VP: 3.43E-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): 0.368 log Kow used: 5.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12508 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.73E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.170E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.19 (KowWin est) Log Kaw used: -11.952 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.142 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1504 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8234 (months ) Biowin4 (Primary Survey Model) : 3.5052 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7621 Biowin6 (MITI Non-Linear Model): 0.3904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1760 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): 4.57E-008 Pa (3.43E-010 mm Hg) Log Koa (Koawin est ): 17.142 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 65.6 Octanol/air (Koa) model: 3.4E+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 = 290.3958 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.519 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 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 : 4.874E+005 Log Koc: 5.688 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 = 2.459 (BCF = 287.9) log Kow used: 5.19 (estimated) Volatilization from Water: Henry LC: 2.73E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.345E+010 hours (1.81E+009 days) Half-Life from Model Lake : 4.74E+011 hours (1.975E+010 days) Removal In Wastewater Treatment: Total removal: 82.88 percent Total biodegradation: 0.71 percent Total sludge adsorption: 82.17 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 0.000377 0.629 1000 Water 5.44 1.44e+003 1000 Soil 69.6 2.88e+003 1000 Sediment 25 1.3e+004 0 Persistence Time: 3.7e+003 hr
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