Try beta.chemspider
- 7 of 8 defined stereocentres
Methyl (11beta,16alpha,17xi)-21-chloro-11-hydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate
ClCC(=O)C1[C@H](C(=O)OC)C[C@H]2[C@H]4[C@H]([C@@H](O)C[C@]12C)[C@]/3(/C=C\C(=O)\C=C\3CC4)C
InChI=1S/C23H29ClO5/c1-22-7-6-13(25)8-12(22)4-5-14-16-9-15(21(28)29-3)20(18(27)11-24)23(16,2)10-17(26)19(14)22/h6-8,14-17,19-20,26H,4-5,9-11H2,1-3H3/t14-,15+,16-,17-,19+,20?,22-,23-/m0/s1
UXINLJRRJYYLMQ-PEQSRGJWSA-N
CSID:8677658, http://www.chemspider.com/Chemical-Structure.8677658.html (accessed 23:28, May 2, 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) = 1.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 511.15 (Adapted Stein & Brown method) Melting Pt (deg C): 217.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.47E-013 (Modified Grain method) Subcooled liquid VP: 8.52E-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): 295.2 log Kow used: 1.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 77.422 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 : 9.33E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.402E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.63 (KowWin est) Log Kaw used: -13.419 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4145 Biowin2 (Non-Linear Model) : 0.0184 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9268 (months ) Biowin4 (Primary Survey Model) : 3.1469 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5593 Biowin6 (MITI Non-Linear Model): 0.0264 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0028 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): 1.14E-008 Pa (8.52E-011 mm Hg) Log Koa (Koawin est ): 15.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 264 Octanol/air (Koa) model: 275 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 = 70.5910 E-12 cm3/molecule-sec Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.818 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 : 369.2 Log Koc: 2.567 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.368E-002 L/mol-sec Kb Half-Life at pH 8: 149.445 days Kb Half-Life at pH 7: 4.092 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.558 (BCF = 3.618) log Kow used: 1.63 (estimated) Volatilization from Water: Henry LC: 9.33E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.287E+012 hours (5.365E+010 days) Half-Life from Model Lake : 1.405E+013 hours (5.852E+011 days) Removal In Wastewater Treatment: Total removal: 2.02 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.92 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 0.00012 3.1 1000 Water 31.7 1.44e+003 1000 Soil 68.2 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.58e+003 hr
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