- 6 of 6 defined stereocentres
(3beta,11beta,12R)-11,12-Epoxytrichothec-9-ene-3,13-diol
CC1=C[C@]23[C@](CC1)([C@]4(C[C@@H]([C@H]([C@]4(O2)CO)O3)O)C)C
InChI=1S/C15H22O4/c1-9-4-5-12(2)13(3)7-10(17)11-14(13,8-16)19-15(12,6-9)18-11/h6,10-11,16-17H,4-5,7-8H2,1-3H3/t10-,11+,12+,13+,14+,15+/m0/s1
GFLMBFRNOPTZDK-CMBQYIQPSA-N
CSID:10212194, http://www.chemspider.com/Chemical-Structure.10212194.html (accessed 01:40, Mar 29, 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) = 3.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 367.30 (Adapted Stein & Brown method) Melting Pt (deg C): 146.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-008 (Modified Grain method) Subcooled liquid VP: 7.61E-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): 51.35 log Kow used: 3.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4144.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.044E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.01 (KowWin est) Log Kaw used: -9.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4922 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0647 (months ) Biowin4 (Primary Survey Model) : 3.0891 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6564 Biowin6 (MITI Non-Linear Model): 0.3087 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3172 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): 0.000101 Pa (7.61E-007 mm Hg) Log Koa (Koawin est ): 12.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0296 Octanol/air (Koa) model: 0.614 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.516 Mackay model : 0.703 Octanol/air (Koa) model: 0.98 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 130.0000 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.987 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): 0.61 (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]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.619 (BCF = 41.58) log Kow used: 3.01 (estimated) Volatilization from Water: Henry LC: 1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.555E+007 hours (3.981E+006 days) Half-Life from Model Lake : 1.042E+009 hours (4.343E+007 days) Removal In Wastewater Treatment: Total removal: 5.78 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.65 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 0.000115 1.29 1000 Water 10.7 1.44e+003 1000 Soil 89 2.88e+003 1000 Sediment 0.274 1.3e+004 0 Persistence Time: 2.68e+003 hr
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