4-[(5,7-Dihydroxy-8-isobutyryl-2,2-dimethyl-2H-chromen-6-yl)methyl]-3,5-dihydroxy-2-isobutyryl-6,6-dimethyl-2,4-cyclohexadien-1-one
CC(C)C(=O)c1c(c(c(c2c1OC(C=C2)(C)C)O)CC3=C(C(C(=O)C(=C3O)C(=O)C(C)C)(C)C)O)O
InChI=1S/C28H34O8/c1-12(2)19(29)17-22(32)15(21(31)14-9-10-27(5,6)36-24(14)17)11-16-23(33)18(20(30)13(3)4)26(35)28(7,8)25(16)34/h9-10,12-13,31-34H,11H2,1-8H3
JJUVIYDZIBWTQA-UHFFFAOYSA-N
CSID:4474519, http://www.chemspider.com/Chemical-Structure.4474519.html (accessed 10:20, 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) = 5.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 690.76 (Adapted Stein & Brown method) Melting Pt (deg C): 301.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-020 (Modified Grain method) Subcooled liquid VP: 3.5E-017 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): 0.08503 log Kow used: 5.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.17516 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.191E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.29 (KowWin est) Log Kaw used: -19.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8985 Biowin2 (Non-Linear Model) : 0.1194 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9054 (months ) Biowin4 (Primary Survey Model) : 3.1017 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2219 Biowin6 (MITI Non-Linear Model): 0.0125 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6402 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): 4.67E-015 Pa (3.5E-017 mm Hg) Log Koa (Koawin est ): 25.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.43E+008 Octanol/air (Koa) model: 4E+012 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 = 548.4384 E-12 cm3/molecule-sec Half-Life = 0.020 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.042 Min Ozone Reaction: OVERALL Ozone Rate Constant = 7.365000 E-17 cm3/molecule-sec Half-Life = 0.156 Days (at 7E11 mol/cm3) Half-Life = 3.734 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 : 1531 Log Koc: 3.185 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 = 2.530 (BCF = 339.2) log Kow used: 5.29 (estimated) Volatilization from Water: Henry LC: 2.93E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.462E+018 hours (1.859E+017 days) Half-Life from Model Lake : 4.867E+019 hours (2.028E+018 days) Removal In Wastewater Treatment: Total removal: 84.99 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.26 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 5.88e-005 0.416 1000 Water 4.96 1.44e+003 1000 Soil 67 2.88e+003 1000 Sediment 28 1.3e+004 0 Persistence Time: 3.9e+003 hr
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