Try beta.chemspider
- 7 of 7 defined stereocentres
4-{[(3beta)-6-Chloro-3-hydroxy-20-oxopregna-4,6-dien-17-yl]oxy}-4-oxobutanoic acid
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=C[C@H](CC[C@]34C)O)Cl)C)OC(=O)CCC(=O)O
InChI=1S/C25H33ClO6/c1-14(27)25(32-22(31)5-4-21(29)30)11-8-18-16-13-20(26)19-12-15(28)6-9-23(19,2)17(16)7-10-24(18,25)3/h12-13,15-18,28H,4-11H2,1-3H3,(H,29,30)/t15-,16+,17-,18-,23+,24-,25-/m0/s1
DLINLUOLQQDIML-HEQZKXBESA-N
CSID:129157, http://www.chemspider.com/Chemical-Structure.129157.html (accessed 21:50, 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) = 3.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.02 (Adapted Stein & Brown method) Melting Pt (deg C): 238.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-014 (Modified Grain method) Subcooled liquid VP: 3.76E-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): 4.364 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 96.391 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Vinyl/Allyl Halides-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.00E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.622E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.91 (KowWin est) Log Kaw used: -13.388 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2754 Biowin2 (Non-Linear Model) : 0.0053 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0044 (months ) Biowin4 (Primary Survey Model) : 3.3377 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6171 Biowin6 (MITI Non-Linear Model): 0.0454 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9778 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): 5.01E-010 Pa (3.76E-012 mm Hg) Log Koa (Koawin est ): 17.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.98E+003 Octanol/air (Koa) model: 4.88E+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 = 83.5456 E-12 cm3/molecule-sec Half-Life = 0.128 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.536 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.893817 E-17 cm3/molecule-sec Half-Life = 0.234 Days (at 7E11 mol/cm3) Half-Life = 5.620 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 : 551.6 Log Koc: 2.742 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: 3.92 (estimated) Volatilization from Water: Henry LC: 1E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.263E+012 hours (5.26E+010 days) Half-Life from Model Lake : 1.377E+013 hours (5.739E+011 days) Removal In Wastewater Treatment: Total removal: 26.13 percent Total biodegradation: 0.29 percent Total sludge adsorption: 25.84 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 0.00169 1.99 1000 Water 8.76 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 2.11 1.3e+004 0 Persistence Time: 2.84e+003 hr
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