Try beta.chemspider
- 7 of 7 defined stereocentres
(11beta)-11,17-Dihydroxy-3,20-dioxopregn-4-en-21-yl valerate
CCCCC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O
InChI=1S/C26H38O6/c1-4-5-6-22(30)32-15-21(29)26(31)12-10-19-18-8-7-16-13-17(27)9-11-24(16,2)23(18)20(28)14-25(19,26)3/h13,18-20,23,28,31H,4-12,14-15H2,1-3H3/t18-,19-,20-,23+,24-,25-,26-/m0/s1
XHDMDWMKAYYIRK-FZNHGJLXSA-N
CSID:99818, http://www.chemspider.com/Chemical-Structure.99818.html (accessed 02:58, 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) = 3.83 Log Kow (Exper. database match) = 3.62 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.88 (Adapted Stein & Brown method) Melting Pt (deg C): 233.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.25E-014 (Modified Grain method) Subcooled liquid VP: 2.21E-012 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): 1.268 log Kow used: 3.62 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6696 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 : 1.46E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.793E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (exp database) Log Kaw used: -9.224 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.844 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4381 Biowin2 (Non-Linear Model) : 0.0857 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1295 (months ) Biowin4 (Primary Survey Model) : 3.3261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7197 Biowin6 (MITI Non-Linear Model): 0.2479 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8541 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): 2.95E-010 Pa (2.21E-012 mm Hg) Log Koa (Koawin est ): 12.844 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+004 Octanol/air (Koa) model: 1.71 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.9226 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.107 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 61.72 Log Koc: 1.790 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.036E+000 L/mol-sec Kb Half-Life at pH 8: 7.744 days Kb Half-Life at pH 7: 77.443 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.087 (BCF = 122.3) log Kow used: 3.62 (expkow database) Volatilization from Water: Henry LC: 1.46E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.475E+007 hours (3.531E+006 days) Half-Life from Model Lake : 9.245E+008 hours (3.852E+007 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.0512 2.03 1000 Water 13.6 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 1.58 1.3e+004 0 Persistence Time: 1.71e+003 hr
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