- 11 of 12 defined stereocentres
(3alpha,7beta,12xi)-7,15-Dihydroxy-8-oxo-12,13-epoxytrichothec-9-en-3-yl beta-D-glucopyranoside
CC1=C[C@@H]2[C@]([C@H](C1=O)O)([C@]3(C[C@@H]([C@H](C34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)CO
InChI=1S/C21H30O11/c1-8-3-11-20(6-23,16(28)12(8)24)19(2)4-9(17(32-11)21(19)7-29-21)30-18-15(27)14(26)13(25)10(5-22)31-18/h3,9-11,13-18,22-23,25-28H,4-7H2,1-2H3/t9-,10+,11+,13+,14-,15+,16-,17+,18+,19+,20+,21?/m0/s1
PUMXWMGECQIOGB-VNWPYRAQSA-N
CSID:159174, http://www.chemspider.com/Chemical-Structure.159174.html (accessed 09:19, Sep 22, 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) = -3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 654.54 (Adapted Stein & Brown method) Melting Pt (deg C): 284.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.56E-019 (Modified Grain method) Subcooled liquid VP: 1.18E-016 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): 1e+006 log Kow used: -3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.22E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.411E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.83 (KowWin est) Log Kaw used: -19.424 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.594 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4527 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4523 (weeks-months) Biowin4 (Primary Survey Model) : 3.4415 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8988 Biowin6 (MITI Non-Linear Model): 0.0547 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8566 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): 1.57E-014 Pa (1.18E-016 mm Hg) Log Koa (Koawin est ): 15.594 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.91E+008 Octanol/air (Koa) model: 964 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 = 211.0361 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.608 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): 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 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: -3.83 (estimated) Volatilization from Water: Henry LC: 9.22E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.36E+018 hours (5.665E+016 days) Half-Life from Model Lake : 1.483E+019 hours (6.18E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.000201 0.917 1000 Water 46.5 900 1000 Soil 53.4 1.8e+003 1000 Sediment 0.0892 8.1e+003 0 Persistence Time: 971 hr
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