Try beta.chemspider
- 7 of 7 defined stereocentres
Methyl (11beta)-11,17-dihydroxy-3,20-dioxopregna-1,4-dien-21-oate
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)C(=O)OC)O)CCC4=CC(=O)C=C[C@]34C)O
InChI=1S/C22H28O6/c1-20-8-6-13(23)10-12(20)4-5-14-15-7-9-22(27,18(25)19(26)28-3)21(15,2)11-16(24)17(14)20/h6,8,10,14-17,24,27H,4-5,7,9,11H2,1-3H3/t14-,15-,16-,17+,20-,21-,22-/m0/s1
BYJMCPXILLQHFX-XWEMDTDISA-N
CSID:2338570, http://www.chemspider.com/Chemical-Structure.2338570.html (accessed 21:24, 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) = 0.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.99 (Adapted Stein & Brown method) Melting Pt (deg C): 212.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.08E-013 (Modified Grain method) Subcooled liquid VP: 6.01E-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): 2992 log Kow used: 0.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3901 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 : 2.45E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.039E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.10 (KowWin est) Log Kaw used: -9.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.099 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3506 Biowin2 (Non-Linear Model) : 0.0506 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9821 (months ) Biowin4 (Primary Survey Model) : 3.1631 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5501 Biowin6 (MITI Non-Linear Model): 0.0832 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1554 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): 8.01E-009 Pa (6.01E-011 mm Hg) Log Koa (Koawin est ): 10.099 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 374 Octanol/air (Koa) model: 0.00308 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.198 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.0771 E-12 cm3/molecule-sec Half-Life = 0.153 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.832 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 : 10 Log Koc: 1.000 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 = 0.500 (BCF = 3.162) log Kow used: 0.10 (estimated) Volatilization from Water: Henry LC: 2.45E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.71E+008 hours (1.962E+007 days) Half-Life from Model Lake : 5.138E+009 hours (2.141E+008 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.128 3.12 1000 Water 52.9 1.44e+003 1000 Soil 46.9 2.88e+003 1000 Sediment 0.104 1.3e+004 0 Persistence Time: 838 hr
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