- Charge
- 7 of 7 defined stereocentres
4-Oxo-4-{[(5alpha,9beta,10alpha,14beta,17beta)-3-oxoandrostan-17-yl]oxy}butanoate
C[C@@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@H]2CC[C@]4([C@@H]3CC[C@@H]4OC(=O)CCC(=O)[O-])C
InChI=1S/C23H34O5/c1-22-11-9-15(24)13-14(22)3-4-16-17-5-6-19(23(17,2)12-10-18(16)22)28-21(27)8-7-20(25)26/h14,16-19H,3-13H2,1-2H3,(H,25,26)/p-1/t14-,16-,17+,18+,19-,22+,23-/m0/s1
XFNYGKWBCJHCQE-JENSFHOXSA-M
CSID:1389267, http://www.chemspider.com/Chemical-Structure.1389267.html (accessed 03:43, Apr 19, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.85 (Adapted Stein & Brown method) Melting Pt (deg C): 207.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-010 (Modified Grain method) Subcooled liquid VP: 4.95E-008 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): 4.788 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 53.666 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-012 atm-m3/mole Group Method: 4.45E-015 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.117E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -9.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.596 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4475 Biowin2 (Non-Linear Model) : 0.1527 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3943 (weeks-months) Biowin4 (Primary Survey Model) : 3.5697 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6676 Biowin6 (MITI Non-Linear Model): 0.2392 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8557 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): 6.6E-006 Pa (4.95E-008 mm Hg) Log Koa (Koawin est ): 13.596 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.455 Octanol/air (Koa) model: 9.68 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.973 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 39.7195 E-12 cm3/molecule-sec Half-Life = 0.269 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.231 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2259 Log Koc: 3.354 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.974E-002 L/mol-sec Kb Half-Life at pH 8: 115.022 days Kb Half-Life at pH 7: 3.149 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 4.45E-015 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.6E+011 hours (1.083E+010 days) Half-Life from Model Lake : 2.836E+012 hours (1.182E+011 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 8.29e-007 6.46 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.73 8.1e+003 0 Persistence Time: 1.87e+003 hr
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