Try beta.chemspider
- 4 of 4 defined stereocentres
4-Oxo-4-{[17-oxoestra-1,3,5(10)-trien-3-yl]oxy}butanoic acid
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@H]3[C@@H]1CCC2=O)OC(=O)CCC(=O)O
InChI=1S/C22H26O5/c1-22-11-10-16-15-5-3-14(27-21(26)9-8-20(24)25)12-13(15)2-4-17(16)18(22)6-7-19(22)23/h3,5,12,16-18H,2,4,6-11H2,1H3,(H,24,25)/t16-,17-,18+,22+/m1/s1
VSHNBNRUBKFQCR-QLDGJZPUSA-N
CSID:10044830, http://www.chemspider.com/Chemical-Structure.10044830.html (accessed 03:48, May 10, 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) = 3.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 500.45 (Adapted Stein & Brown method) Melting Pt (deg C): 212.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.69E-010 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 19.23 log Kow used: 3.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.887 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.34E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.819E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.25 (KowWin est) Log Kaw used: -10.751 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.001 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7503 Biowin2 (Non-Linear Model) : 0.8098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5010 (weeks-months) Biowin4 (Primary Survey Model) : 3.6151 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5023 Biowin6 (MITI Non-Linear Model): 0.2582 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5696 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): 3.56E-006 Pa (2.67E-008 mm Hg) Log Koa (Koawin est ): 14.001 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.843 Octanol/air (Koa) model: 24.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.968 Mackay model : 0.985 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.0264 E-12 cm3/molecule-sec Half-Life = 0.314 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.772 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1461 Log Koc: 3.165 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.364E-001 L/mol-sec Kb Half-Life at pH 8: 14.955 days Kb Half-Life at pH 7: 149.549 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 3.25 (estimated) Volatilization from Water: Henry LC: 4.34E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.597E+009 hours (1.082E+008 days) Half-Life from Model Lake : 2.833E+010 hours (1.18E+009 days) Removal In Wastewater Treatment: Total removal: 8.47 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.33 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 0.000155 7.54 1000 Water 12.1 900 1000 Soil 87.4 1.8e+003 1000 Sediment 0.487 8.1e+003 0 Persistence Time: 1.81e+003 hr
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