- 7 of 8 defined stereocentres
(3beta,4alpha,8alpha,12xi)-3,15-Diacetoxy-4-hydroxy-12,13-epoxytrichothec-9-en-8-yl 3-hydroxy-3-methylbutanoate
CC1=C[C@@H]2[C@](C[C@@H]1OC(=O)CC(C)(C)O)([C@]3([C@@H]([C@H]([C@H](C34CO4)O2)OC(=O)C)O)C)COC(=O)C
InChI=1S/C24H34O10/c1-12-7-16-23(10-30-13(2)25,8-15(12)33-17(27)9-21(4,5)29)22(6)19(28)18(32-14(3)26)20(34-16)24(22)11-31-24/h7,15-16,18-20,28-29H,8-11H2,1-6H3/t15-,16+,18+,19+,20+,22+,23+,24?/m0/s1
FOHUQNSVOKPYSD-YISZDYRHSA-N
CSID:129609, http://www.chemspider.com/Chemical-Structure.129609.html (accessed 12:32, Sep 27, 2023)
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) = 0.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 513.18 (Adapted Stein & Brown method) Melting Pt (deg C): 218.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.96E-013 (Modified Grain method) Subcooled liquid VP: 2.29E-011 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): 493.6 log Kow used: 0.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11671 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.99E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.521E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.32 (KowWin est) Log Kaw used: -18.090 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2313 Biowin2 (Non-Linear Model) : 0.0142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8476 (months ) Biowin4 (Primary Survey Model) : 3.3347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9515 Biowin6 (MITI Non-Linear Model): 0.2994 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9088 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): 3.05E-009 Pa (2.29E-011 mm Hg) Log Koa (Koawin est ): 18.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 983 Octanol/air (Koa) model: 6.31E+005 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 = 153.9101 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.834 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! 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]: Total Kb for pH > 8 at 25 deg C : 1.355E-001 L/mol-sec Kb Half-Life at pH 8: 59.189 days Kb Half-Life at pH 7: 1.620 years Total Ka (acid-catalyzed) at 25 deg C : 5.299E-005 L/mol-sec Ka Half-Life at pH 7: 4144.402 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.32 (estimated) Volatilization from Water: Henry LC: 1.99E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.463E+016 hours (2.693E+015 days) Half-Life from Model Lake : 7.05E+017 hours (2.938E+016 days) Removal In Wastewater Treatment: Total removal: 1.86 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 1.26e-008 0.462 1000 Water 48 1.44e+003 1000 Soil 51.9 2.88e+003 1000 Sediment 0.0953 1.3e+004 0 Persistence Time: 1.2e+003 hr
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