- 5 of 5 defined stereocentres
19,19-Difluoroandrost-4-ene-3,6,17-trione
FC(F)[C@]31C(=C\C(=O)CC1)/C(=O)C[C@H]4[C@@H]2CCC(=O)[C@]2(CC[C@H]34)C
InChI=1S/C19H22F2O3/c1-18-6-5-13-11(12(18)2-3-16(18)24)9-15(23)14-8-10(22)4-7-19(13,14)17(20)21/h8,11-13,17H,2-7,9H2,1H3/t11-,12-,13-,18-,19-/m0/s1
RPFWDTPXBAMNKL-JDNLJYLZSA-N
CSID:8195466, http://www.chemspider.com/Chemical-Structure.8195466.html (accessed 17:20, Dec 9, 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) = 2.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.42 (Adapted Stein & Brown method) Melting Pt (deg C): 169.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.96E-007 (Modified Grain method) Subcooled liquid VP: 9.13E-006 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): 51.43 log Kow used: 2.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 46.702 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 : 2.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.547E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.53 (KowWin est) Log Kaw used: -8.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2400 Biowin2 (Non-Linear Model) : 0.0014 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9641 (months ) Biowin4 (Primary Survey Model) : 2.9889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3660 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0487 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): 0.00122 Pa (9.13E-006 mm Hg) Log Koa (Koawin est ): 11.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00246 Octanol/air (Koa) model: 0.0685 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0817 Mackay model : 0.165 Octanol/air (Koa) model: 0.846 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.8390 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.179 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.374E+004 Log Koc: 4.138 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 = 1.250 (BCF = 17.78) log Kow used: 2.53 (estimated) Volatilization from Water: Henry LC: 2.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.616E+007 hours (1.506E+006 days) Half-Life from Model Lake : 3.944E+008 hours (1.643E+007 days) Removal In Wastewater Treatment: Total removal: 3.18 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.08 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 0.000188 2.32 1000 Water 14.3 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 0.13 1.3e+004 0 Persistence Time: 2.39e+003 hr
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