Try beta.chemspider
- 7 of 8 defined stereocentres
Methyl (5'R,8S,9S,10R,11S,13S,14S)-11-hydroxy-2',2',10,13-tetramethyl-3-oxo-3,6,7,8,9,10,11,12,13,14,15,16-dodecahydrospiro[cyclopenta[a]phenanthrene-17,4'-[1,3]dioxolane]-5'-carboxylate
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CCC24[C@@H](OC(O4)(C)C)C(=O)OC)CCC5=CC(=O)C=C[C@]35C)O
InChI=1S/C25H34O6/c1-22(2)30-20(21(28)29-5)25(31-22)11-9-17-16-7-6-14-12-15(26)8-10-23(14,3)19(16)18(27)13-24(17,25)4/h8,10,12,16-20,27H,6-7,9,11,13H2,1-5H3/t16-,17-,18-,19+,20-,23-,24-,25?/m0/s1
LWQQNBKTKLISOW-OMSFKJGZSA-N
CSID:112167, http://www.chemspider.com/Chemical-Structure.112167.html (accessed 23:56, May 9, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.88 (Adapted Stein & Brown method) Melting Pt (deg C): 213.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-012 (Modified Grain method) Subcooled liquid VP: 1.76E-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): 0.1149 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67445 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 : 1.49E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.678E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -12.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.775 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5481 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6596 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9295 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5088 Biowin6 (MITI Non-Linear Model): 0.0287 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1239 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): 2.35E-008 Pa (1.76E-010 mm Hg) Log Koa (Koawin est ): 17.775 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 128 Octanol/air (Koa) model: 1.46E+005 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 = 78.8125 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.629 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.79 Log Koc: 1.714 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.440E-005 L/mol-sec Kb Half-Life at pH 8: 638.399 years Kb Half-Life at pH 7: 6383.988 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.579 (BCF = 3790) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 1.49E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.153E+010 hours (3.397E+009 days) Half-Life from Model Lake : 8.895E+011 hours (3.706E+010 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.000126 2.82 1000 Water 1.86 4.32e+003 1000 Soil 69.4 8.64e+003 1000 Sediment 28.8 3.89e+004 0 Persistence Time: 1.13e+004 hr
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