Try beta.chemspider
- 8 of 8 defined stereocentres
(6alpha,11beta)-21-Acetoxy-11-hydroxy-6-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate
CCC(=O)O[C@@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)C)O)C)C(=O)COC(=O)C
InChI=1S/C27H36O7/c1-6-23(32)34-27(22(31)14-33-16(3)28)10-8-19-18-11-15(2)20-12-17(29)7-9-25(20,4)24(18)21(30)13-26(19,27)5/h7,9,12,15,18-19,21,24,30H,6,8,10-11,13-14H2,1-5H3/t15-,18-,19-,21-,24+,25-,26-,27-/m0/s1
DALKLAYLIPSCQL-YPYQNWSCSA-N
CSID:56717, http://www.chemspider.com/Chemical-Structure.56717.html (accessed 18:44, Apr 25, 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) = 3.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.77 (Adapted Stein & Brown method) Melting Pt (deg C): 226.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-013 (Modified Grain method) Subcooled liquid VP: 2.28E-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): 5.641 log Kow used: 3.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.47 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 : 5.57E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.731E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.27 (KowWin est) Log Kaw used: -13.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.913 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4915 Biowin2 (Non-Linear Model) : 0.3774 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9139 (months ) Biowin4 (Primary Survey Model) : 3.2485 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8537 Biowin6 (MITI Non-Linear Model): 0.2657 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3232 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): 3.04E-009 Pa (2.28E-011 mm Hg) Log Koa (Koawin est ): 16.913 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 987 Octanol/air (Koa) model: 2.01E+004 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 = 72.7439 E-12 cm3/molecule-sec Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.764 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 : 275.8 Log Koc: 2.441 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.078E+000 L/mol-sec Kb Half-Life at pH 8: 3.860 days Kb Half-Life at pH 7: 38.602 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.814 (BCF = 65.23) log Kow used: 3.27 (estimated) Volatilization from Water: Henry LC: 5.57E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.285E+012 hours (9.521E+010 days) Half-Life from Model Lake : 2.493E+013 hours (1.039E+012 days) Removal In Wastewater Treatment: Total removal: 8.76 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.62 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 0.000159 3.02 1000 Water 9.73 1.44e+003 1000 Soil 89.8 2.88e+003 1000 Sediment 0.47 1.3e+004 0 Persistence Time: 2.77e+003 hr
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