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16-Fluoro-11-methoxy-19-norpregna-1,3,5(10)-trien-20-yne-3,17-diol
Oc2cc3CCC1C4CC(F)C(O)(C#C)C4(C)CC(OC)C1c3cc2
InChI=1S/C21H25FO3/c1-4-21(24)18(22)10-16-15-7-5-12-9-13(23)6-8-14(12)19(15)17(25-3)11-20(16,21)2/h1,6,8-9,15-19,23-24H,5,7,10-11H2,2-3H3
UPCVHECNLOMHQH-UHFFFAOYSA-N
CSID:10443245, http://www.chemspider.com/Chemical-Structure.10443245.html (accessed 04:30, Jun 1, 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) = 3.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.01 (Adapted Stein & Brown method) Melting Pt (deg C): 185.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.36E-011 (Modified Grain method) Subcooled liquid VP: 3.97E-009 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): 59.55 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.854 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Alcohols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.50E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.362E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.00 (KowWin est) Log Kaw used: -6.411 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0271 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1651 (months ) Biowin4 (Primary Survey Model) : 3.1636 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1632 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6194 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): 5.29E-007 Pa (3.97E-009 mm Hg) Log Koa (Koawin est ): 9.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.67 Octanol/air (Koa) model: 0.000632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.0482 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 256.4609 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.500 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.206750 E-17 cm3/molecule-sec Half-Life = 0.140 Days (at 7E11 mol/cm3) Half-Life = 3.351 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 254.5 Log Koc: 2.406 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 = 1.609 (BCF = 40.64) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 9.5E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.144E+005 hours (4766 days) Half-Life from Model Lake : 1.248E+006 hours (5.2E+004 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.0231 0.771 1000 Water 16 1.44e+003 1000 Soil 83.6 2.88e+003 1000 Sediment 0.401 1.3e+004 0 Persistence Time: 1.54e+003 hr
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