- 7 of 7 defined stereocentres
(11beta)-11-Hydroxypregna-1,4-diene-3,20-dione
CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C
InChI=1S/C21H28O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h8-10,15-19,24H,4-7,11H2,1-3H3/t15-,16+,17-,18-,19+,20-,21+/m0/s1
XYVVSFGOAQGVRE-ATWVFEABSA-N
CSID:2338358, http://www.chemspider.com/Chemical-Structure.2338358.html (accessed 02:28, Apr 19, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.05 (Adapted Stein & Brown method) Melting Pt (deg C): 178.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.57E-010 (Modified Grain method) Subcooled liquid VP: 1.82E-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): 627.3 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 168.76 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 : 1.11E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.149E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -10.343 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.253 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3957 Biowin2 (Non-Linear Model) : 0.0075 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1641 (months ) Biowin4 (Primary Survey Model) : 3.1520 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4475 Biowin6 (MITI Non-Linear Model): 0.0569 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3455 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): 2.43E-006 Pa (1.82E-008 mm Hg) Log Koa (Koawin est ): 12.253 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24 Octanol/air (Koa) model: 0.44 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.978 Mackay model : 0.99 Octanol/air (Koa) model: 0.972 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.2303 E-12 cm3/molecule-sec Half-Life = 0.150 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.802 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 399.4 Log Koc: 2.601 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 = 0.773 (BCF = 5.931) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 1.11E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.559E+008 hours (3.983E+007 days) Half-Life from Model Lake : 1.043E+010 hours (4.345E+008 days) Removal In Wastewater Treatment: Total removal: 2.17 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 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 0.000501 3.08 1000 Water 25.2 1.44e+003 1000 Soil 74.7 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.81e+003 hr
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