Try beta.chemspider
- 4 of 6 defined stereocentres
(10xi,17xi)-10-Fluoro-17-hydroxy-19-norpregn-4-en-20-yn-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2(C#C)O)CCC4=CC(=O)CCC34F
InChI=1S/C20H25FO2/c1-3-19(23)10-8-16-15-5-4-13-12-14(22)6-11-20(13,21)17(15)7-9-18(16,19)2/h1,12,15-17,23H,4-11H2,2H3/t15-,16-,17-,18-,19?,20?/m0/s1
FUOXKRQKEAYUHF-ZLHCHQMRSA-N
CSID:2339483, http://www.chemspider.com/Chemical-Structure.2339483.html (accessed 11:16, Apr 25, 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) = 2.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 395.29 (Adapted Stein & Brown method) Melting Pt (deg C): 163.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.57E-009 (Modified Grain method) Subcooled liquid VP: 2.54E-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): 107.9 log Kow used: 2.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.475 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 : 1.15E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.693E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.89 (KowWin est) Log Kaw used: -7.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.218 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0519 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8411 (months ) Biowin4 (Primary Survey Model) : 2.9087 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3105 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5533 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): 3.39E-005 Pa (2.54E-007 mm Hg) Log Koa (Koawin est ): 10.218 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0886 Octanol/air (Koa) model: 0.00406 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.762 Mackay model : 0.876 Octanol/air (Koa) model: 0.245 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.9633 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.189 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.819 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4166 Log Koc: 3.620 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 = 1.527 (BCF = 33.63) log Kow used: 2.89 (estimated) Volatilization from Water: Henry LC: 1.15E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.056E+005 hours (3.773E+004 days) Half-Life from Model Lake : 9.88E+006 hours (4.117E+005 days) Removal In Wastewater Treatment: Total removal: 4.86 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.74 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 0.02 2.16 1000 Water 12.9 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.251 1.3e+004 0 Persistence Time: 2.14e+003 hr
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