Try beta.chemspider
- 6 of 7 defined stereocentres
(3beta,7alpha)-8-Oxo-12,13-epoxytrichothec-9-ene-3,7,15-triyl triacetate
CC1=C[C@@H]2[C@]([C@@H](C1=O)OC(=O)C)(C3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C
InChI=1S/C21H26O9/c1-10-6-15-20(8-26-11(2)22,18(16(10)25)29-13(4)24)19(5)7-14(28-12(3)23)17(30-15)21(19)9-27-21/h6,14-15,17-18H,7-9H2,1-5H3/t14-,15-,17-,18-,19?,20-,21+/m1/s1
FUPMDISLTMETBI-FUJCDHCGSA-N
CSID:90579, http://www.chemspider.com/Chemical-Structure.90579.html (accessed 05:01, Jun 1, 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) = 0.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 452.07 (Adapted Stein & Brown method) Melting Pt (deg C): 181.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-008 (Modified Grain method) Subcooled liquid VP: 4.37E-007 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): 636.4 log Kow used: 0.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 760.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.18E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.822E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.64 (KowWin est) Log Kaw used: -15.426 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1707 Biowin2 (Non-Linear Model) : 0.0380 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0101 (months ) Biowin4 (Primary Survey Model) : 3.4231 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9570 Biowin6 (MITI Non-Linear Model): 0.4989 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0851 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): 5.83E-005 Pa (4.37E-007 mm Hg) Log Koa (Koawin est ): 16.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0515 Octanol/air (Koa) model: 2.86E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.65 Mackay model : 0.805 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 134.8108 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.952 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): 0.727 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 46.08 Log Koc: 1.663 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.382E-001 L/mol-sec Kb Half-Life at pH 8: 58.025 days Kb Half-Life at pH 7: 1.589 years Total Ka (acid-catalyzed) at 25 deg C : 1.411E-003 L/mol-sec Ka Half-Life at pH 7: 155.680 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.64 (estimated) Volatilization from Water: Henry LC: 9.18E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.311E+014 hours (5.462E+012 days) Half-Life from Model Lake : 1.43E+015 hours (5.958E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 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 3.58e-010 1.26 1000 Water 46.5 1.44e+003 1000 Soil 53.4 2.88e+003 1000 Sediment 0.0943 1.3e+004 0 Persistence Time: 1.22e+003 hr
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