- 7 of 7 defined stereocentres
(11beta)-11-Hydroxy-3,20-dioxo-21-(propionyloxy)pregn-4-en-17-yl butyrate
CCCC(=O)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)C(=O)COC(=O)CC
InChI=1S/C28H40O7/c1-5-7-24(33)35-28(22(31)16-34-23(32)6-2)13-11-20-19-9-8-17-14-18(29)10-12-26(17,3)25(19)21(30)15-27(20,28)4/h14,19-21,25,30H,5-13,15-16H2,1-4H3/t19-,20-,21-,25+,26-,27-,28-/m0/s1
FOGXJPFPZOHSQS-AYVLZSQQSA-N
CSID:552186, http://www.chemspider.com/Chemical-Structure.552186.html (accessed 06:14, Mar 29, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 543.21 (Adapted Stein & Brown method) Melting Pt (deg C): 232.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.07E-014 (Modified Grain method) Subcooled liquid VP: 8.75E-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): 0.9622 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 12.608 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 : 1.58E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.388E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -13.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.240 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4839 Biowin2 (Non-Linear Model) : 0.3255 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8784 (months ) Biowin4 (Primary Survey Model) : 3.2254 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9388 Biowin6 (MITI Non-Linear Model): 0.5354 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4441 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): 1.17E-009 Pa (8.75E-012 mm Hg) Log Koa (Koawin est ): 17.240 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.57E+003 Octanol/air (Koa) model: 4.27E+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 = 114.8264 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.118 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 : 594.5 Log Koc: 2.774 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.736E+000 L/mol-sec Kb Half-Life at pH 8: 4.622 days Kb Half-Life at pH 7: 46.218 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.415 (BCF = 259.9) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.58E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.191E+011 hours (3.413E+010 days) Half-Life from Model Lake : 8.936E+012 hours (3.723E+011 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.00112 2.05 1000 Water 8.52 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.89 1.3e+004 0 Persistence Time: 2.89e+003 hr
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