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1-[3-(3-Acetyl-2,4-dihydroxy-6-methoxy-5-methylbenzyl)-2,4,6-trihydroxy-5-(2-hydroxy-3-methyl-3-buten-1-yl)phenyl]-1-butanone
CCCC(=O)c1c(c(c(c(c1O)CC(C(=C)C)O)O)Cc2c(c(c(c(c2OC)C)O)C(=O)C)O)O
InChI=1S/C26H32O9/c1-7-8-17(28)20-23(32)14(22(31)15(24(20)33)10-18(29)11(2)3)9-16-25(34)19(13(5)27)21(30)12(4)26(16)35-6/h18,29-34H,2,7-10H2,1,3-6H3
AELVJBIXVGTXMM-UHFFFAOYSA-N
CSID:165401, http://www.chemspider.com/Chemical-Structure.165401.html (accessed 20:51, May 10, 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) = 6.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 693.32 (Adapted Stein & Brown method) Melting Pt (deg C): 302.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-019 (Modified Grain method) Subcooled liquid VP: 1.54E-016 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): 0.0247 log Kow used: 6.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.717 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.18E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.149E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.59 (KowWin est) Log Kaw used: -19.597 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 26.187 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5623 Biowin2 (Non-Linear Model) : 0.9919 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2338 (months ) Biowin4 (Primary Survey Model) : 3.2979 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1640 Biowin6 (MITI Non-Linear Model): 0.0149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4279 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): 2.05E-014 Pa (1.54E-016 mm Hg) Log Koa (Koawin est ): 26.187 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.46E+008 Octanol/air (Koa) model: 3.78E+013 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 = 268.5496 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.677 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 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 : 4.248E+004 Log Koc: 4.628 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 = 2.882 (BCF = 762.5) log Kow used: 6.59 (estimated) Volatilization from Water: Henry LC: 6.18E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.094E+018 hours (8.725E+016 days) Half-Life from Model Lake : 2.284E+019 hours (9.518E+017 days) Removal In Wastewater Treatment: Total removal: 93.55 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.77 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 1.89e-005 0.918 1000 Water 1.51 1.44e+003 1000 Soil 44.5 2.88e+003 1000 Sediment 54 1.3e+004 0 Persistence Time: 5.91e+003 hr
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