1,11,12-Trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-15-yl 2-methylbutanoate
CCC(C)C(=O)OC1C2C3(C(C(C4C2(CO3)C(CC5C4(C(C(=O)C=C5C)O)C)OC1=O)O)O)C
InChI=1S/C25H34O9/c1-6-10(2)21(30)34-16-18-24(5)20(29)15(27)17-23(4)12(11(3)7-13(26)19(23)28)8-14(33-22(16)31)25(17,18)9-32-24/h7,10,12,14-20,27-29H,6,8-9H2,1-5H3
OKIKYYZNNZCZRX-UHFFFAOYSA-N
CSID:437427, http://www.chemspider.com/Chemical-Structure.437427.html (accessed 15:13, 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) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.20 (Adapted Stein & Brown method) Melting Pt (deg C): 270.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.84E-018 (Modified Grain method) Subcooled liquid VP: 1.41E-015 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): 675.5 log Kow used: 0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 89.404 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.96E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.647E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -13.546 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.736 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4520 Biowin2 (Non-Linear Model) : 0.2098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2345 (months ) Biowin4 (Primary Survey Model) : 3.5113 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9274 Biowin6 (MITI Non-Linear Model): 0.1724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6094 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): 1.88E-013 Pa (1.41E-015 mm Hg) Log Koa (Koawin est ): 13.736 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E+007 Octanol/air (Koa) model: 13.4 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 152.2969 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.843 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 = 0.500 (BCF = 3.162) log Kow used: 0.19 (estimated) Volatilization from Water: Henry LC: 6.96E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.84E+012 hours (7.667E+010 days) Half-Life from Model Lake : 2.007E+013 hours (8.365E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0698 1.16 1000 Water 54.6 1.44e+003 1000 Soil 45.3 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 746 hr
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