Try beta.chemspider
- 5 of 5 defined stereocentres
(17alpha)-9-Fluoro-2-methoxy-19-norpregna-1(10),2,4-trien-20-yne-3,17-diol
F[C@]32c1cc(OC)c(O)cc1CC[C@H]2[C@@H]4CC[C@](C#C)(O)[C@]4(CC3)C
InChI=1S/C21H25FO3/c1-4-20(24)8-7-14-15-6-5-13-11-17(23)18(25-3)12-16(13)21(15,22)10-9-19(14,20)2/h1,11-12,14-15,23-24H,5-10H2,2-3H3/t14-,15-,19-,20-,21+/m0/s1
SMRAJSDGPTXKSJ-XHXJHSHESA-N
CSID:8307781, http://www.chemspider.com/Chemical-Structure.8307781.html (accessed 06:11, 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) = 3.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.88 (Adapted Stein & Brown method) Melting Pt (deg C): 179.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.94E-010 (Modified Grain method) Subcooled liquid VP: 2.43E-008 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): 11.3 log Kow used: 3.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.4938 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.382E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -10.418 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.258 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3342 Biowin2 (Non-Linear Model) : 0.0350 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7251 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9388 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2522 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9008 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): 3.24E-006 Pa (2.43E-008 mm Hg) Log Koa (Koawin est ): 14.258 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.926 Octanol/air (Koa) model: 44.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.2813 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.185 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.003000 E-17 cm3/molecule-sec Half-Life = 382.000 Days (at 7E11 mol/cm3) Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.355E+004 Log Koc: 4.729 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 = 2.260 (BCF = 181.9) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 9.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.163E+009 hours (4.847E+007 days) Half-Life from Model Lake : 1.269E+010 hours (5.288E+008 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 7.26e-005 2.37 1000 Water 4.24 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.18 3.89e+004 0 Persistence Time: 7.96e+003 hr
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