Try beta.chemspider
- 5 of 6 defined stereocentres
(3beta,12xi)-7-Oxo-12,13-epoxytrichothec-8-ene-3,8,15-triyl triacetate
CC1=C(C(=O)[C@]2([C@@H](C1)O[C@@H]3[C@@H](C[C@]2(C34CO4)C)OC(=O)C)COC(=O)C)OC(=O)C
InChI=1S/C21H26O9/c1-10-6-15-20(8-26-11(2)22,17(25)16(10)29-13(4)24)19(5)7-14(28-12(3)23)18(30-15)21(19)9-27-21/h14-15,18H,6-9H2,1-5H3/t14-,15-,18-,19-,20-,21?/m1/s1
SPPYZUFYUICUCL-FSWPFWDFSA-N
CSID:160972, http://www.chemspider.com/Chemical-Structure.160972.html (accessed 21:37, Jun 5, 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): 454.44 (Adapted Stein & Brown method) Melting Pt (deg C): 186.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.83E-009 (Modified Grain method) Subcooled liquid VP: 3.81E-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): 493.1 log Kow used: 0.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1199.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.29E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.826E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.77 (KowWin est) Log Kaw used: -14.526 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.296 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) : 0.9581 Biowin6 (MITI Non-Linear Model): 0.5825 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1710 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): 5.08E-005 Pa (3.81E-007 mm Hg) Log Koa (Koawin est ): 15.296 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0591 Octanol/air (Koa) model: 485 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.681 Mackay model : 0.825 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.0881 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.641 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): 0.753 (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 : 2.922E-001 L/mol-sec Kb Half-Life at pH 8: 27.455 days Kb Half-Life at pH 7: 274.546 days 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: 0.77 (estimated) Volatilization from Water: Henry LC: 7.29E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.651E+013 hours (6.878E+011 days) Half-Life from Model Lake : 1.801E+014 hours (7.503E+012 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 3.13e-009 0.954 1000 Water 45.6 1.44e+003 1000 Soil 54.3 2.88e+003 1000 Sediment 0.0938 1.3e+004 0 Persistence Time: 1.24e+003 hr
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