- 7 of 7 defined stereocentres
(5beta,6beta,8alpha,9beta,10alpha,13alpha)-6,7-Dihydroxy-7,20-epoxykaura-2,16-diene-1,15-dione
CC1(C=CC(=O)[C@]23[C@@H]1[C@@H](C([C@]45[C@H]2CC[C@H](C4)C(=C)C5=O)(OC3)O)O)C
InChI=1S/C20H24O5/c1-10-11-4-5-12-18-9-25-20(24,19(12,8-11)15(10)22)16(23)14(18)17(2,3)7-6-13(18)21/h6-7,11-12,14,16,23-24H,1,4-5,8-9H2,2-3H3/t11-,12+,14-,16+,18-,19+,20-/m1/s1
RTIKCEKESDRWAE-UJVKWQRCSA-N
CSID:17330558, http://www.chemspider.com/Chemical-Structure.17330558.html (accessed 16:23, 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) = 1.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 465.72 (Adapted Stein & Brown method) Melting Pt (deg C): 196.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.13E-011 (Modified Grain method) Subcooled liquid VP: 7.24E-010 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): 168.2 log Kow used: 1.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 111.61 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.044E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.87 (KowWin est) Log Kaw used: -15.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3271 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6959 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8123 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5103 Biowin6 (MITI Non-Linear Model): 0.0644 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1846 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): 9.65E-008 Pa (7.24E-010 mm Hg) Log Koa (Koawin est ): 17.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 31.1 Octanol/air (Koa) model: 3.51E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 204.3980 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.628 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (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 = 0.743 (BCF = 5.527) log Kow used: 1.87 (estimated) Volatilization from Water: Henry LC: 1.27E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.556E+013 hours (3.565E+012 days) Half-Life from Model Lake : 9.333E+014 hours (3.889E+013 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 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 1.03e-007 1.18 1000 Water 27 4.32e+003 1000 Soil 72.9 8.64e+003 1000 Sediment 0.0946 3.89e+004 0 Persistence Time: 2.69e+003 hr
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