- 6 of 6 defined stereocentres
4-{[(6alpha,16alpha)-3,16-Dihydroxy-17-oxoestra-1,3,5(10)-trien-6-yl]oxy}-4-oxobutanoic acid
C[C@]12CC[C@@H]3c4ccc(cc4[C@H](C[C@H]3[C@@H]1C[C@H](C2=O)O)OC(=O)CCC(=O)O)O
InChI=1S/C22H26O7/c1-22-7-6-13-12-3-2-11(23)8-15(12)18(29-20(27)5-4-19(25)26)9-14(13)16(22)10-17(24)21(22)28/h2-3,8,13-14,16-18,23-24H,4-7,9-10H2,1H3,(H,25,26)/t13-,14-,16+,17-,18+,22+/m1/s1
DQOUUNHNWYQXAB-ZVDJSPIDSA-N
CSID:118763, http://www.chemspider.com/Chemical-Structure.118763.html (accessed 10:46, Mar 28, 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) = 2.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.27 (Adapted Stein & Brown method) Melting Pt (deg C): 244.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.07E-015 (Modified Grain method) Subcooled liquid VP: 1.45E-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): 1690 log Kow used: 2.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 279.58 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.902E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.02 (KowWin est) Log Kaw used: -16.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.265 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9549 Biowin2 (Non-Linear Model) : 0.9201 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7215 (weeks-months) Biowin4 (Primary Survey Model) : 3.8066 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6711 Biowin6 (MITI Non-Linear Model): 0.3857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0418 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): 1.93E-010 Pa (1.45E-012 mm Hg) Log Koa (Koawin est ): 18.265 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+004 Octanol/air (Koa) model: 4.52E+005 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 = 129.5678 E-12 cm3/molecule-sec Half-Life = 0.083 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.991 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 120.8 Log Koc: 2.082 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.502E-002 L/mol-sec Kb Half-Life at pH 8: 178.189 days Kb Half-Life at pH 7: 4.879 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 2.02 (estimated) Volatilization from Water: Henry LC: 1.39E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.45E+014 hours (3.521E+013 days) Half-Life from Model Lake : 9.218E+015 hours (3.841E+014 days) Removal In Wastewater Treatment: Total removal: 2.26 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.17 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 1.33e-005 1.98 1000 Water 22.7 900 1000 Soil 77.2 1.8e+003 1000 Sediment 0.0896 8.1e+003 0 Persistence Time: 1.43e+003 hr
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