Try beta.chemspider
- 5 of 5 defined stereocentres
17,21-Dihydroxypregna-4,9(11)-diene-3,20-dione
C[C@]12CCC(=O)C=C1CC[C@@H]3C2=CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C
InChI=1S/C21H28O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h6,11,15,17,22,25H,3-5,7-10,12H2,1-2H3/t15-,17+,19+,20+,21+/m1/s1
BCFCRXOJOFDUMZ-ONKRVSLGSA-N
CSID:5428328, http://www.chemspider.com/Chemical-Structure.5428328.html (accessed 15:16, Apr 26, 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) = 3.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.69 (Adapted Stein & Brown method) Melting Pt (deg C): 199.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.82E-012 (Modified Grain method) Subcooled liquid VP: 4.7E-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): 16.05 log Kow used: 3.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.019 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 : 1.64E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.926E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.07 (KowWin est) Log Kaw used: -4.174 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.244 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2042 Biowin2 (Non-Linear Model) : 0.0011 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9166 (months ) Biowin4 (Primary Survey Model) : 2.9755 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5124 Biowin6 (MITI Non-Linear Model): 0.1641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8590 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): 6.27E-008 Pa (4.7E-010 mm Hg) Log Koa (Koawin est ): 7.244 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47.9 Octanol/air (Koa) model: 4.31E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.000344 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 186.2463 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.689 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 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 : 21.99 Log Koc: 1.342 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 = 1.662 (BCF = 45.96) log Kow used: 3.07 (estimated) Volatilization from Water: Henry LC: 1.64E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 664.5 hours (27.69 days) Half-Life from Model Lake : 7404 hours (308.5 days) Removal In Wastewater Treatment: Total removal: 6.42 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.20 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0293 0.965 1000 Water 15.6 1.44e+003 1000 Soil 83.9 2.88e+003 1000 Sediment 0.462 1.3e+004 0 Persistence Time: 1.55e+003 hr
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