Try beta.chemspider
- 10 of 11 defined stereocentres
(1beta,11beta,12alpha,15beta)-1,11,12-Trihydroxy-2,16-dioxo-11,20-epoxypicrasa-3,13(21)-dien-15-yl 2-methylbutanoate
CC(CC)C(=O)O[C@H]4C(=O)O[C@@H]5C[C@H]1C(\C)=C/C(=O)[C@@H](O)[C@]1(C)[C@H]2[C@@]3(O)OC[C@]25[C@@H]4C(=C)[C@H]3O
InChI=1S/C25H32O9/c1-6-10(2)20(29)34-17-16-12(4)18(27)25(31)22-23(5)13(11(3)7-14(26)19(23)28)8-15(33-21(17)30)24(16,22)9-32-25/h7,10,13,15-19,22,27-28,31H,4,6,8-9H2,1-3,5H3/t10?,13-,15+,16+,17+,18+,19+,22+,23+,24-,25-/m0/s1
JJCWYVBKJXKVFF-YUVZZBRESA-N
CSID:20087349, http://www.chemspider.com/Chemical-Structure.20087349.html (accessed 15:57, Apr 29, 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) = 0.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 618.26 (Adapted Stein & Brown method) Melting Pt (deg C): 267.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.48E-018 (Modified Grain method) Subcooled liquid VP: 2.08E-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): 218.8 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 30.372 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 : 8.07E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.287E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -13.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.252 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) : 0.7688 Biowin6 (MITI Non-Linear Model): 0.0850 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8491 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): 2.77E-013 Pa (2.08E-015 mm Hg) Log Koa (Koawin est ): 14.252 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.08E+007 Octanol/air (Koa) model: 43.9 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 = 186.8073 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.687 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 = 0.500 (BCF = 3.162) log Kow used: 0.77 (estimated) Volatilization from Water: Henry LC: 8.07E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.585E+012 hours (6.606E+010 days) Half-Life from Model Lake : 1.73E+013 hours (7.206E+011 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.0566 0.962 1000 Water 51.9 1.44e+003 1000 Soil 47.9 2.88e+003 1000 Sediment 0.107 1.3e+004 0 Persistence Time: 770 hr
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