Try beta.chemspider
- 7 of 7 defined stereocentres
(7alpha,11beta)-11-Fluoro-7-methylestr-4-ene-3,17-dione
O=C4/C=C3/C[C@H]([C@H]2[C@H]1[C@@](C(=O)CC1)(C[C@H](F)[C@@H]2[C@H]3CC4)C)C
InChI=1S/C19H25FO2/c1-10-7-11-8-12(21)3-4-13(11)18-15(20)9-19(2)14(17(10)18)5-6-16(19)22/h8,10,13-15,17-18H,3-7,9H2,1-2H3/t10-,13+,14+,15+,17+,18+,19+/m1/s1
DJWJKLAGKNXLSX-UXBCGYBZSA-N
CSID:8368644, http://www.chemspider.com/Chemical-Structure.8368644.html (accessed 15:03, Apr 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.94 (Adapted Stein & Brown method) Melting Pt (deg C): 145.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.35E-006 (Modified Grain method) Subcooled liquid VP: 3.95E-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): 71.17 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.977 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 : 7.33E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.323E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -5.523 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.113 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4324 Biowin2 (Non-Linear Model) : 0.0190 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2694 (weeks-months) Biowin4 (Primary Survey Model) : 3.2107 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3270 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9980 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): 0.00527 Pa (3.95E-005 mm Hg) Log Koa (Koawin est ): 8.113 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00057 Octanol/air (Koa) model: 3.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0202 Mackay model : 0.0436 Octanol/air (Koa) model: 0.00254 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.2806 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.196 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.0319 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4630 Log Koc: 3.666 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 = 1.294 (BCF = 19.66) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 7.33E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.394E+004 hours (580.7 days) Half-Life from Model Lake : 1.522E+005 hours (6341 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.065 1.46 1000 Water 21.6 900 1000 Soil 78.1 1.8e+003 1000 Sediment 0.21 8.1e+003 0 Persistence Time: 1e+003 hr
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