- 11 of 11 defined stereocentres
(1beta,11beta,12alpha,15beta)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-15-yl 3-hydroxy-3-methylbutanoate
C[C@@H]1[C@@H]2[C@H](C(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H](C3)C(=CC(=O)[C@H]5O)C)C)O)OC(=O)CC(C)(C)O
InChI=1S/C25H34O10/c1-10-6-13(26)19(29)23(5)12(10)7-14-24-9-33-25(32,21(23)24)18(28)11(2)16(24)17(20(30)34-14)35-15(27)8-22(3,4)31/h6,11-12,14,16-19,21,28-29,31-32H,7-9H2,1-5H3/t11-,12+,14-,16-,17-,18-,19-,21-,23-,24+,25+/m1/s1
BASHMUPTLJHSQJ-ZGXGNEARSA-N
CSID:390398, http://www.chemspider.com/Chemical-Structure.390398.html (accessed 02:49, Apr 19, 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) = -0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.47 (Adapted Stein & Brown method) Melting Pt (deg C): 281.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.01E-019 (Modified Grain method) Subcooled liquid VP: 2.07E-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): 1647 log Kow used: -0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1106 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 : 2.55E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.189E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.38 (KowWin est) Log Kaw used: -14.982 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.602 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1017 Biowin2 (Non-Linear Model) : 0.0122 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8270 (months ) Biowin4 (Primary Survey Model) : 3.2053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8370 Biowin6 (MITI Non-Linear Model): 0.0734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9106 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): 2.76E-014 Pa (2.07E-016 mm Hg) Log Koa (Koawin est ): 14.602 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.09E+008 Octanol/air (Koa) model: 98.2 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 = 144.7014 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.887 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 : 10.19 Log Koc: 1.008 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: -0.38 (estimated) Volatilization from Water: Henry LC: 2.55E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.106E+013 hours (2.127E+012 days) Half-Life from Model Lake : 5.57E+014 hours (2.321E+013 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 0.0713 1.2 1000 Water 55.2 1.44e+003 1000 Soil 44.6 2.88e+003 1000 Sediment 0.108 1.3e+004 0 Persistence Time: 744 hr
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