Try beta.chemspider
- 8 of 8 defined stereocentres
Methyl (11beta,16alpha)-11,17,21-trihydroxy-3,20-dioxopregna-1,4-diene-16-carboxylate
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1C[C@H]([C@@]2(C(=O)CO)O)C(=O)OC)CCC4=CC(=O)C=C[C@]34C)O
InChI=1S/C23H30O7/c1-21-7-6-13(25)8-12(21)4-5-14-15-9-16(20(28)30-3)23(29,18(27)11-24)22(15,2)10-17(26)19(14)21/h6-8,14-17,19,24,26,29H,4-5,9-11H2,1-3H3/t14-,15-,16-,17-,19+,21-,22-,23-/m0/s1
SNIXVWCOGOOOGH-UAHQIDPDSA-N
CSID:115592, http://www.chemspider.com/Chemical-Structure.115592.html (accessed 01:09, Apr 27, 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) = 0.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.68 (Adapted Stein & Brown method) Melting Pt (deg C): 236.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.93E-015 (Modified Grain method) Subcooled liquid VP: 3.71E-013 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): 427.1 log Kow used: 0.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 378.57 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 : 6.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.488E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.87 (KowWin est) Log Kaw used: -8.579 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.449 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5018 Biowin2 (Non-Linear Model) : 0.0633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0532 (months ) Biowin4 (Primary Survey Model) : 3.2271 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7818 Biowin6 (MITI Non-Linear Model): 0.2034 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2291 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): 4.95E-011 Pa (3.71E-013 mm Hg) Log Koa (Koawin est ): 9.449 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.06E+004 Octanol/air (Koa) model: 0.00069 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.0523 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 71.6477 E-12 cm3/molecule-sec Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.791 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 : 17.61 Log Koc: 1.246 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 = 0.500 (BCF = 3.162) log Kow used: 0.87 (estimated) Volatilization from Water: Henry LC: 6.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.857E+007 hours (7.737E+005 days) Half-Life from Model Lake : 2.026E+008 hours (8.441E+006 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.154 3.06 1000 Water 50.3 1.44e+003 1000 Soil 49.4 2.88e+003 1000 Sediment 0.105 1.3e+004 0 Persistence Time: 815 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight