2-Acetyl-4-[(6-acetyl-5,7-dihydroxy-2,2-dimethyl-2H-chromen-8-yl)methyl]-3,5-dihydroxy-6-methyl-6-(3-methyl-2-buten-1-yl)-2,4-cyclohexadien-1-one
CC(=CCC1(C(=C(C(=C(C1=O)C(=O)C)O)Cc2c(c(c(c3c2OC(C=C3)(C)C)O)C(=O)C)O)O)C)C
InChI=1S/C28H32O8/c1-13(2)8-11-28(7)25(34)18(23(33)20(15(4)30)26(28)35)12-17-22(32)19(14(3)29)21(31)16-9-10-27(5,6)36-24(16)17/h8-10,31-34H,11-12H2,1-7H3
VVSLJOYXCCVDIR-UHFFFAOYSA-N
CSID:116717, http://www.chemspider.com/Chemical-Structure.116717.html (accessed 07:19, 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) = 6.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 705.16 (Adapted Stein & Brown method) Melting Pt (deg C): 308.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.66E-021 (Modified Grain method) Subcooled liquid VP: 1.15E-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): 0.01945 log Kow used: 6.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22582 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 : 3.83E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.573E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.05 (KowWin est) Log Kaw used: -16.805 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.855 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8994 Biowin2 (Non-Linear Model) : 0.1224 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9099 (months ) Biowin4 (Primary Survey Model) : 3.1046 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3844 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2764 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): 1.53E-015 Pa (1.15E-017 mm Hg) Log Koa (Koawin est ): 22.855 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.96E+009 Octanol/air (Koa) model: 1.76E+010 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 = 633.8950 E-12 cm3/molecule-sec Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.149 Min Ozone Reaction: OVERALL Ozone Rate Constant = 59.315498 E-17 cm3/molecule-sec Half-Life = 0.019 Days (at 7E11 mol/cm3) Half-Life = 27.821 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 : 1720 Log Koc: 3.236 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 = 3.120 (BCF = 1317) log Kow used: 6.05 (estimated) Volatilization from Water: Henry LC: 3.83E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.406E+015 hours (1.419E+014 days) Half-Life from Model Lake : 3.716E+016 hours (1.548E+015 days) Removal In Wastewater Treatment: Total removal: 92.36 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.59 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 0.00264 0.216 1000 Water 2.86 1.44e+003 1000 Soil 36.6 2.88e+003 1000 Sediment 60.5 1.3e+004 0 Persistence Time: 3.85e+003 hr
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