Try beta.chemspider
11,12-Dihydroxy-1-methoxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl 2-methylbutanoate
CCC(C)C(=O)OC1C2C(=C)C(C3(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)OC)C)OC1=O)O)O
InChI=1S/C26H34O9/c1-7-11(2)21(29)35-18-17-13(4)19(28)26(31)23-24(5)14(12(3)8-15(27)20(24)32-6)9-16(34-22(18)30)25(17,23)10-33-26/h8,11,14,16-20,23,28,31H,4,7,9-10H2,1-3,5-6H3
CAAOPESQOADYQF-UHFFFAOYSA-N
CSID:278849, http://www.chemspider.com/Chemical-Structure.278849.html (accessed 15:44, Apr 28, 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) = 1.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 602.22 (Adapted Stein & Brown method) Melting Pt (deg C): 260.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.07E-017 (Modified Grain method) Subcooled liquid VP: 3.02E-014 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): 53.02 log Kow used: 1.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 138.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.25E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.825E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.39 (KowWin est) Log Kaw used: -16.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.267 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2186 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8793 (months ) Biowin4 (Primary Survey Model) : 3.2253 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5708 Biowin6 (MITI Non-Linear Model): 0.0210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3187 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): 4.03E-012 Pa (3.02E-014 mm Hg) Log Koa (Koawin est ): 18.267 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.45E+005 Octanol/air (Koa) model: 4.54E+005 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 = 192.1500 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs 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 = 0.374 (BCF = 2.365) log Kow used: 1.39 (estimated) Volatilization from Water: Henry LC: 3.25E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.99E+015 hours (1.663E+014 days) Half-Life from Model Lake : 4.353E+016 hours (1.814E+015 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.000162 0.943 1000 Water 36.9 1.44e+003 1000 Soil 63 2.88e+003 1000 Sediment 0.0897 1.3e+004 0 Persistence Time: 1.43e+003 hr
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