- 6 of 6 defined stereocentres
(16alpha)-17,21-Dihydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4(C3=CC[C@@]2([C@]1(C(=O)CO)O)C)C
InChI=1S/C22H28O4/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,23,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1
ZYTXTXAMMDTYDQ-DGEXFFLYSA-N
CSID:2299335, http://www.chemspider.com/Chemical-Structure.2299335.html (accessed 23:25, Mar 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.46 (Adapted Stein & Brown method) Melting Pt (deg C): 203.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-012 (Modified Grain method) Subcooled liquid VP: 2.32E-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): 9.117 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5639 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 : 1.02E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.528E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -4.380 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1984 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8901 (months ) Biowin4 (Primary Survey Model) : 2.9581 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4428 Biowin6 (MITI Non-Linear Model): 0.0608 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6861 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): 3.09E-008 Pa (2.32E-010 mm Hg) Log Koa (Koawin est ): 7.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 97 Octanol/air (Koa) model: 1.1E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000876 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 147.6451 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.869 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.706249 E-17 cm3/molecule-sec Half-Life = 0.132 Days (at 7E11 mol/cm3) Half-Life = 3.159 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 36.81 Log Koc: 1.566 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 = 1.818 (BCF = 65.82) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 1.02E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1086 hours (45.24 days) Half-Life from Model Lake : 1.2E+004 hours (500.1 days) Removal In Wastewater Treatment: Total removal: 8.82 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.61 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0323 1.12 1000 Water 14.8 1.44e+003 1000 Soil 84.5 2.88e+003 1000 Sediment 0.713 1.3e+004 0 Persistence Time: 1.6e+003 hr
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