- 9 of 9 defined stereocentres
(1alpha,3beta,5beta,7beta,8alpha,9beta,10alpha,11beta,13alpha)-1,11-Dihydroxy-15-oxokaur-16-ene-3,7-diyl diacetate
CC(=O)O[C@H]1C[C@H]2[C@@]([C@H](C[C@@H](C2(C)C)OC(=O)C)O)([C@H]3[C@]14C[C@@H](C[C@@H]3O)C(=C)C4=O)C
InChI=1S/C24H34O7/c1-11-14-7-15(27)20-23(6)16(22(4,5)18(9-17(23)28)30-12(2)25)8-19(31-13(3)26)24(20,10-14)21(11)29/h14-20,27-28H,1,7-10H2,2-6H3/t14-,15+,16-,17+,18+,19+,20+,23+,24+/m1/s1
MSSKMHWUFIWCPL-FHDAQICNSA-N
CSID:9049031, http://www.chemspider.com/Chemical-Structure.9049031.html (accessed 19:49, Mar 28, 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) = 2.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.26 (Adapted Stein & Brown method) Melting Pt (deg C): 212.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.5E-013 (Modified Grain method) Subcooled liquid VP: 6.34E-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): 5.999 log Kow used: 2.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 14.018 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.22E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.195E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.92 (KowWin est) Log Kaw used: -13.474 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.394 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6615 Biowin2 (Non-Linear Model) : 0.8335 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1804 (months ) Biowin4 (Primary Survey Model) : 3.4551 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9302 Biowin6 (MITI Non-Linear Model): 0.2903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6981 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): 8.45E-009 Pa (6.34E-011 mm Hg) Log Koa (Koawin est ): 16.394 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 355 Octanol/air (Koa) model: 6.08E+003 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 = 111.2990 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.153 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 20.33 Log Koc: 1.308 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.027E-002 L/mol-sec Kb Half-Life at pH 8: 133.092 days Kb Half-Life at pH 7: 3.644 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.547 (BCF = 35.27) log Kow used: 2.92 (estimated) Volatilization from Water: Henry LC: 8.22E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.485E+012 hours (6.186E+010 days) Half-Life from Model Lake : 1.62E+013 hours (6.749E+011 days) Removal In Wastewater Treatment: Total removal: 5.06 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.95 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 8.27e-005 2.11 1000 Water 11.1 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.231 1.3e+004 0 Persistence Time: 2.64e+003 hr
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