- 5 of 5 defined stereocentres
4-Fluoroandrost-4-ene-3,17-dione
C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)F
InChI=1S/C19H25FO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h11-13H,3-10H2,1-2H3/t11-,12-,13-,18+,19-/m0/s1
QBRBEAIYDMHSJE-KZQROQTASA-N
CSID:170122, http://www.chemspider.com/Chemical-Structure.170122.html (accessed 10:40, Apr 20, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.55 (Adapted Stein & Brown method) Melting Pt (deg C): 147.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.28E-006 (Modified Grain method) Subcooled liquid VP: 4.03E-005 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): 45.88 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.887 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 : 7.05E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.990E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.81 (KowWin est) Log Kaw used: -5.540 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.350 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2484 Biowin2 (Non-Linear Model) : 0.0034 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0573 (months ) Biowin4 (Primary Survey Model) : 3.0572 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3906 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6171 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): 0.00537 Pa (4.03E-005 mm Hg) Log Koa (Koawin est ): 8.350 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000558 Octanol/air (Koa) model: 5.5E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0198 Mackay model : 0.0428 Octanol/air (Koa) model: 0.00438 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.2499 E-12 cm3/molecule-sec Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.410 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.455000 E-17 cm3/molecule-sec Half-Life = 2.519 Days (at 7E11 mol/cm3) Half-Life = 60.448 Hrs Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4421 Log Koc: 3.645 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 = 1.465 (BCF = 29.21) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 7.05E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.449E+004 hours (603.8 days) Half-Life from Model Lake : 1.582E+005 hours (6593 days) Removal In Wastewater Treatment: Total removal: 4.37 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.102 4.47 1000 Water 16.1 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.26 1.3e+004 0 Persistence Time: 1.64e+003 hr
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