- 13 of 13 defined stereocentres
(5S,8R,9S,10S,12R,13S,14S,17S)-12-Hydroxy-17-[(2R)-2-{(1R,3R)-1-hydroxy-3-[(1R,2R)-2-methylcyclopropyl]butyl}-2-oxiranyl]-10,13-dimethylhexadecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred n ame)
C[C@@H]1C[C@H]1[C@H](C)C[C@H]([C@]2(CO2)[C@H]3CC[C@@H]4[C@@]3([C@@H](C[C@H]5[C@H]4CC[C@@H]6[C@@]5(CCC(=O)C6)C)O)C)O
InChI=1S/C29H46O4/c1-16-11-21(16)17(2)12-26(32)29(15-33-29)24-8-7-22-20-6-5-18-13-19(30)9-10-27(18,3)23(20)14-25(31)28(22,24)4/h16-18,20-26,31-32H,5-15H2,1-4H3/t16-,17-,18+,20+,21-,22+,23+,24+,25-,26-,27+,28+,29+/m1/s1
YCRWRXLGZMMTJD-AHCXHDEUSA-N
CSID:9125803, http://www.chemspider.com/Chemical-Structure.9125803.html (accessed 08:18, Sep 25, 2023)
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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.71 (Adapted Stein & Brown method) Melting Pt (deg C): 228.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.31E-014 (Modified Grain method) Subcooled liquid VP: 5.04E-012 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): 0.01438 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.308 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.15E-012 atm-m3/mole Group Method: 1.90E-018 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.389E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -10.056 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.866 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0457 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8380 (months ) Biowin4 (Primary Survey Model) : 2.9526 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2384 Biowin6 (MITI Non-Linear Model): 0.0058 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0588 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): 6.72E-010 Pa (5.04E-012 mm Hg) Log Koa (Koawin est ): 15.866 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.46E+003 Octanol/air (Koa) model: 1.8E+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 = 85.1619 E-12 cm3/molecule-sec Half-Life = 0.126 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.507 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 2356 Log Koc: 3.372 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 8.306E-003 L/mol-sec Ka Half-Life at pH 7: 26.442 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.773 (BCF = 5923) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 2.15E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.832E+008 hours (2.43E+007 days) Half-Life from Model Lake : 6.362E+009 hours (2.651E+008 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.0336 3.01 1000 Water 3.63 1.44e+003 1000 Soil 42.5 2.88e+003 1000 Sediment 53.8 1.3e+004 0 Persistence Time: 3.62e+003 hr
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