- 6 of 7 defined stereocentres
Isopropyl (7R,8R,9S,10R,13S,14S)-17-hydroxy-17-(3-hydroxypropyl)-10,13-dimethyl-3-oxo-6,7,8,9,10,11,12,13,14,17-decahydro-3H-cyclopenta[a]phenanthrene-7-carboxylate
CC(C)OC(=O)[C@@H]1CC2=CC(=O)C=C[C@@]2([C@@H]3[C@@H]1[C@@H]4C=CC([C@]4(CC3)C)(CCCO)O)C
InChI=1S/C26H36O5/c1-16(2)31-23(29)19-15-17-14-18(28)6-10-24(17,3)20-7-11-25(4)21(22(19)20)8-12-26(25,30)9-5-13-27/h6,8,10,12,14,16,19-22,27,30H,5,7,9,11,13,15H2,1-4H3/t19-,20+,21+,22-,24+,25+,26?/m1/s1
BGQUAHLSQUUTEE-CNSAYLNMSA-N
CSID:2297819, http://www.chemspider.com/Chemical-Structure.2297819.html (accessed 05:32, Apr 19, 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) = 3.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.02 (Adapted Stein & Brown method) Melting Pt (deg C): 222.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.11E-014 (Modified Grain method) Subcooled liquid VP: 1.2E-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): 1.739 log Kow used: 3.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6902 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.954E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.59 (KowWin est) Log Kaw used: -10.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3315 Biowin2 (Non-Linear Model) : 0.0292 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8934 (months ) Biowin4 (Primary Survey Model) : 3.1053 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5017 Biowin6 (MITI Non-Linear Model): 0.0592 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2299 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): 1.6E-009 Pa (1.2E-011 mm Hg) Log Koa (Koawin est ): 14.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.87E+003 Octanol/air (Koa) model: 44.8 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 = 125.9309 E-12 cm3/molecule-sec Half-Life = 0.085 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.019 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.450000 E-17 cm3/molecule-sec Half-Life = 0.468 Days (at 7E11 mol/cm3) Half-Life = 11.226 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 : 584.7 Log Koc: 2.767 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.442E-005 L/mol-sec Kb Half-Life at pH 8: 899.274 years Kb Half-Life at pH 7: 8992.740 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.066 (BCF = 116.4) log Kow used: 3.59 (estimated) Volatilization from Water: Henry LC: 5.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.322E+009 hours (9.675E+007 days) Half-Life from Model Lake : 2.533E+010 hours (1.055E+009 days) Removal In Wastewater Treatment: Total removal: 15.25 percent Total biodegradation: 0.20 percent Total sludge adsorption: 15.04 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 0.0384 1.73 1000 Water 13.1 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 1.41 1.3e+004 0 Persistence Time: 1.79e+003 hr
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