Try beta.chemspider
- 8 of 8 defined stereocentres
(11beta,16alpha)-17-Hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-11,21-diyl diacetate
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)COC(=O)C)O)C)OC(=O)C)C
InChI=1S/C26H34O7/c1-14-10-20-19-7-6-17-11-18(29)8-9-24(17,4)23(19)21(33-16(3)28)12-25(20,5)26(14,31)22(30)13-32-15(2)27/h8-9,11,14,19-21,23,31H,6-7,10,12-13H2,1-5H3/t14-,19+,20+,21+,23-,24+,25+,26+/m1/s1
JYPMSJITQKQQAN-DRFBWZTOSA-N
CSID:17468850, http://www.chemspider.com/Chemical-Structure.17468850.html (accessed 23:52, May 15, 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) = 3.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 512.74 (Adapted Stein & Brown method) Melting Pt (deg C): 218.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.54E-013 (Modified Grain method) Subcooled liquid VP: 7.61E-011 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): 8.551 log Kow used: 3.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.32742 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.53E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.615E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.16 (KowWin est) Log Kaw used: -10.985 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.145 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3395 Biowin2 (Non-Linear Model) : 0.1948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7849 (months ) Biowin4 (Primary Survey Model) : 3.1393 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6849 Biowin6 (MITI Non-Linear Model): 0.1145 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4819 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-008 Pa (7.61E-011 mm Hg) Log Koa (Koawin est ): 14.145 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 296 Octanol/air (Koa) model: 34.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.6038 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.871 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 140.6 Log Koc: 2.148 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.028E+000 L/mol-sec Kb Half-Life at pH 8: 3.956 days Kb Half-Life at pH 7: 39.562 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.732 (BCF = 53.93) log Kow used: 3.16 (estimated) Volatilization from Water: Henry LC: 2.53E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.956E+009 hours (2.065E+008 days) Half-Life from Model Lake : 5.406E+010 hours (2.253E+009 days) Removal In Wastewater Treatment: Total removal: 7.30 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.17 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 0.0166 3.17 1000 Water 11 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.405 1.3e+004 0 Persistence Time: 2.41e+003 hr
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