- 5 of 5 defined stereocentres
7-Phenylandrosta-1,4,6-triene-3,17-dione
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C(=CC4=CC(=O)C=C[C@]34C)c5ccccc5
InChI=1S/C25H26O2/c1-24-12-10-18(26)14-17(24)15-19(16-6-4-3-5-7-16)23-20-8-9-22(27)25(20,2)13-11-21(23)24/h3-7,10,12,14-15,20-21,23H,8-9,11,13H2,1-2H3/t20-,21-,23-,24-,25-/m0/s1
NMLPFJDDIKKFFL-OWUXGNKUSA-N
CSID:116163, http://www.chemspider.com/Chemical-Structure.116163.html (accessed 22:33, Mar 28, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 472.61 (Adapted Stein & Brown method) Melting Pt (deg C): 199.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-009 (Modified Grain method) Subcooled liquid VP: 1.34E-007 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): 1.763 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26589 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.137E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -7.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.735 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3508 Biowin2 (Non-Linear Model) : 0.0096 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9598 (months ) Biowin4 (Primary Survey Model) : 2.9841 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1993 Biowin6 (MITI Non-Linear Model): 0.0172 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6901 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): 1.79E-005 Pa (1.34E-007 mm Hg) Log Koa (Koawin est ): 11.735 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.168 Octanol/air (Koa) model: 0.133 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.858 Mackay model : 0.931 Octanol/air (Koa) model: 0.914 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 127.9941 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.003 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.355000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.047 Min Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.01E+005 Log Koc: 5.004 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 = 2.451 (BCF = 282.3) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 5.54E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.001E+006 hours (8.337E+004 days) Half-Life from Model Lake : 2.183E+007 hours (9.095E+005 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 0.00711 0.357 1000 Water 11.8 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 4.4 1.3e+004 0 Persistence Time: 1.93e+003 hr
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