Try beta.chemspider
- 4 of 7 defined stereocentres
(10R,11S,13S,17S)-11,17-Dihydroxy-6,10,13-trimethyl-17-(1-propyn-1-yl)-8,9,10,11,12,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one
O=C\1\C=C/[C@]4(C(=C/1)/C(=C\C3C4[C@@H](O)C[C@]2(C3CC[C@]2(C#CC)O)C)C)C
InChI=1S/C23H28O3/c1-5-8-23(26)10-7-17-16-11-14(2)18-12-15(24)6-9-21(18,3)20(16)19(25)13-22(17,23)4/h6,9,11-12,16-17,19-20,25-26H,7,10,13H2,1-4H3/t16?,17?,19-,20?,21-,22-,23-/m0/s1
UFZKDKHLKHEFGA-GEKOKINPSA-N
CSID:8603530, http://www.chemspider.com/Chemical-Structure.8603530.html (accessed 14:20, Apr 26, 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) = 2.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.68 (Adapted Stein & Brown method) Melting Pt (deg C): 199.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-012 (Modified Grain method) Subcooled liquid VP: 4.71E-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): 17.24 log Kow used: 2.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 62.953 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.92E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.835E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.97 (KowWin est) Log Kaw used: -9.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1935 Biowin2 (Non-Linear Model) : 0.0015 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9214 (months ) Biowin4 (Primary Survey Model) : 2.9861 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2806 Biowin6 (MITI Non-Linear Model): 0.0143 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2404 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): 6.28E-008 Pa (4.71E-010 mm Hg) Log Koa (Koawin est ): 12.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.8 Octanol/air (Koa) model: 0.565 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.978 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 154.4060 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.831 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.400497 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 47.971 Min 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 : 635.4 Log Koc: 2.803 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 = 1.591 (BCF = 38.96) log Kow used: 2.97 (estimated) Volatilization from Water: Henry LC: 9.92E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.108E+008 hours (4.617E+006 days) Half-Life from Model Lake : 1.209E+009 hours (5.037E+007 days) Removal In Wastewater Treatment: Total removal: 5.44 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.32 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 0.0146 0.54 1000 Water 15.6 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 0.364 1.3e+004 0 Persistence Time: 1.61e+003 hr
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