- Double-bond stereo
- 8 of 8 defined stereocentres
(4beta)-15-Hydroxy-12,13-epoxytrichothec-9-en-4-yl (2Z,4E,6S,7S)-6,7-dihydroxy-2,4-octadienoate
CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H](C34CO4)O2)OC(=O)/C=C\C=C\[C@@H]([C@H](C)O)O)C)CO
InChI=1S/C23H32O7/c1-14-8-9-22(12-24)18(10-14)29-19-11-17(21(22,3)23(19)13-28-23)30-20(27)7-5-4-6-16(26)15(2)25/h4-7,10,15-19,24-26H,8-9,11-13H2,1-3H3/b6-4+,7-5-/t15-,16-,17+,18+,19+,21+,22+,23-/m0/s1
QFKRKMXPKBHGGO-OYWHZMLYSA-N
CSID:10274911, http://www.chemspider.com/Chemical-Structure.10274911.html (accessed 16:45, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.93 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.35 (Adapted Stein & Brown method) Melting Pt (deg C): 224.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-014 (Modified Grain method) Subcooled liquid VP: 2.6E-012 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): 367.8 log Kow used: 0.93 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26014 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Vinyl/Allyl Ethers Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.813E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.93 (KowWin est) Log Kaw used: -14.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.314 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0488 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2363 (months ) Biowin4 (Primary Survey Model) : 3.3786 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5906 Biowin6 (MITI Non-Linear Model): 0.1012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3847 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): 3.47E-010 Pa (2.6E-012 mm Hg) Log Koa (Koawin est ): 15.314 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E+003 Octanol/air (Koa) model: 506 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 = 212.2462 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.605 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.264999 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.191 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 : 19.8 Log Koc: 1.297 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.981E-003 L/mol-sec Kb Half-Life at pH 8: 3.146 years Kb Half-Life at pH 7: 31.462 years Total Ka (acid-catalyzed) at 25 deg C : 1.807E-003 L/mol-sec Ka Half-Life at pH 7: 121.544 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.93 (estimated) Volatilization from Water: Henry LC: 1.01E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.189E+013 hours (4.953E+011 days) Half-Life from Model Lake : 1.297E+014 hours (5.403E+012 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.000538 0.387 1000 Water 44.2 1.44e+003 1000 Soil 55.7 2.88e+003 1000 Sediment 0.0933 1.3e+004 0 Persistence Time: 1.25e+003 hr
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