- 11 of 11 defined stereocentres
(1beta,6alpha,11beta,12alpha)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicras-3-en-6-yl 3-methyl-2-butenoate
C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]24CO[C@@]([C@@H]1O)([C@@H]4[C@@]5([C@@H]([C@H]3OC(=O)C=C(C)C)C(=CC(=O)[C@H]5O)C)C)O
InChI=1S/C25H32O9/c1-10(2)6-15(27)33-18-17-11(3)7-14(26)20(30)23(17,5)22-24-9-32-25(22,31)19(29)12(4)13(24)8-16(28)34-21(18)24/h6-7,12-13,17-22,29-31H,8-9H2,1-5H3/t12-,13+,17-,18-,19-,20-,21-,22-,23-,24-,25+/m1/s1
JLEOCIUEZOZFST-RDEBNYQXSA-N
CSID:19974985, http://www.chemspider.com/Chemical-Structure.19974985.html (accessed 17:04, 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) = 0.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.19 (Adapted Stein & Brown method) Melting Pt (deg C): 271.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.37E-018 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 255.4 log Kow used: 0.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 64.937 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.17E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.831E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.69 (KowWin est) Log Kaw used: -14.533 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2937 Biowin2 (Non-Linear Model) : 0.0809 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0767 (months ) Biowin4 (Primary Survey Model) : 3.3833 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7767 Biowin6 (MITI Non-Linear Model): 0.0550 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6758 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): 1.6E-013 Pa (1.2E-015 mm Hg) Log Koa (Koawin est ): 15.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.88E+007 Octanol/air (Koa) model: 410 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 = 175.5701 E-12 cm3/molecule-sec Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.731 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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: 0.69 (estimated) Volatilization from Water: Henry LC: 7.17E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.784E+013 hours (7.435E+011 days) Half-Life from Model Lake : 1.947E+014 hours (8.111E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0474 0.819 1000 Water 52.4 1.44e+003 1000 Soil 47.5 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 772 hr
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