Try beta.chemspider
- 3 of 6 defined stereocentres
(8xi,9beta,10xi,14xi)-9-(Fluoromethyl)-17,21-dihydroxy-19-norpregn-4-ene-3,20-dione
O=C4\C=C2/C([C@@]1(CC[C@@]3([C@@](O)(C(=O)CO)CCC3C1CC2)C)CF)CC4
InChI=1S/C21H29FO4/c1-19-8-9-20(12-22)15-5-3-14(24)10-13(15)2-4-17(20)16(19)6-7-21(19,26)18(25)11-23/h10,15-17,23,26H,2-9,11-12H2,1H3/t15?,16?,17?,19-,20+,21-/m0/s1
FIOJXKWVKBTHAK-FQIUZYDHSA-N
CSID:9763403, http://www.chemspider.com/Chemical-Structure.9763403.html (accessed 10:21, May 11, 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) = 3.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.94 (Adapted Stein & Brown method) Melting Pt (deg C): 198.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.61E-012 (Modified Grain method) Subcooled liquid VP: 5.74E-010 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): 11.54 log Kow used: 3.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.6436 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 : 3.14E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.578E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.09 (KowWin est) Log Kaw used: -3.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.982 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1946 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8724 (months ) Biowin4 (Primary Survey Model) : 2.9466 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5453 Biowin6 (MITI Non-Linear Model): 0.0033 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7605 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): 7.65E-008 Pa (5.74E-010 mm Hg) Log Koa (Koawin est ): 6.982 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 39.2 Octanol/air (Koa) model: 2.36E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.000188 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.5744 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 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): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 43.69 Log Koc: 1.640 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 = 1.682 (BCF = 48.13) log Kow used: 3.09 (estimated) Volatilization from Water: Henry LC: 3.14E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 357.9 hours (14.91 days) Half-Life from Model Lake : 4065 hours (169.4 days) Removal In Wastewater Treatment: Total removal: 6.69 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.39 percent Total to Air: 0.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0435 1.48 1000 Water 15.2 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.473 1.3e+004 0 Persistence Time: 1.57e+003 hr
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