Try beta.chemspider
- 3 of 5 defined stereocentres
(11R,13S,17S)-11-(4-Acetylphenyl)-17-hydroxy-13-methyl-17-(1-propyn-1-yl)-1,2,6,7,8,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-3-one
O=C(c1ccc(cc1)[C@@H]4/C3=C2/C(=C\C(=O)CC2)CCC3C5CC[C@](C#CC)(O)[C@]5(C4)C)C
InChI=1S/C29H32O3/c1-4-14-29(32)15-13-26-24-11-9-21-16-22(31)10-12-23(21)27(24)25(17-28(26,29)3)20-7-5-19(6-8-20)18(2)30/h5-8,16,24-26,32H,9-13,15,17H2,1-3H3/t24?,25-,26?,28+,29+/m1/s1
OPKMKRUFBKTTRF-YYTJNDDGSA-N
CSID:8086114, http://www.chemspider.com/Chemical-Structure.8086114.html (accessed 23:31, May 2, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.13 (Adapted Stein & Brown method) Melting Pt (deg C): 235.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.08E-014 (Modified Grain method) Subcooled liquid VP: 5.73E-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): 0.4339 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1859 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 : 5.69E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.003E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -11.633 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2440 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7080 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8096 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0014 Biowin6 (MITI Non-Linear Model): 0.0057 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1527 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): 7.64E-010 Pa (5.73E-012 mm Hg) Log Koa (Koawin est ): 16.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.93E+003 Octanol/air (Koa) model: 8.38E+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 = 308.0714 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.998 Min Ozone Reaction: OVERALL Ozone Rate Constant = 1445.903687 E-17 cm3/molecule-sec Half-Life = 0.001 Days (at 7E11 mol/cm3) Half-Life = 1.141 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 : 5.35E+004 Log Koc: 4.728 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 = 2.229 (BCF = 169.6) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 5.69E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.13E+010 hours (8.876E+008 days) Half-Life from Model Lake : 2.324E+011 hours (9.683E+009 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.000164 0.0186 1000 Water 4.74 4.32e+003 1000 Soil 76.8 8.64e+003 1000 Sediment 18.4 3.89e+004 0 Persistence Time: 5.41e+003 hr
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