Try beta.chemspider
- 8 of 8 defined stereocentres
(11alpha,16alpha)-11,17,21-Trihydroxy-16-methylpregn-4-ene-3,20-dione
O=C4\C=C2/[C@]([C@H]1[C@H](O)C[C@@]3([C@@](O)(C(=O)CO)[C@@H](C[C@H]3[C@@H]1CC2)C)C)(C)CC4
InChI=1S/C22H32O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h9,12,15-17,19,23,25,27H,4-8,10-11H2,1-3H3/t12-,15+,16+,17-,19-,20+,21+,22+/m1/s1
ZCAYUOKEIPMTMF-JPDWDDBRSA-N
CSID:5417017, http://www.chemspider.com/Chemical-Structure.5417017.html (accessed 01:52, May 3, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.38 (Adapted Stein & Brown method) Melting Pt (deg C): 218.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-014 (Modified Grain method) Subcooled liquid VP: 7.54E-012 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): 78.53 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.68 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 : 7.67E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.107E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -5.504 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.534 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3476 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0058 (months ) Biowin4 (Primary Survey Model) : 3.0587 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5901 Biowin6 (MITI Non-Linear Model): 0.1013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4939 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): 1.01E-009 Pa (7.54E-012 mm Hg) Log Koa (Koawin est ): 7.534 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.98E+003 Octanol/air (Koa) model: 8.39E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.000671 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.5640 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.092 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 60.86 Log Koc: 1.784 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 = 0.865 (BCF = 7.33) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 7.67E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.481E+004 hours (617.2 days) Half-Life from Model Lake : 1.618E+005 hours (6740 days) Removal In Wastewater Treatment: Total removal: 2.28 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 0.0808 2 1000 Water 28.9 1.44e+003 1000 Soil 70.9 2.88e+003 1000 Sediment 0.119 1.3e+004 0 Persistence Time: 1.13e+003 hr
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