Try beta.chemspider
- Charge
- 5 of 5 defined stereocentres
4-{[(8alpha,17beta)-3-Hydroxyestra-1,3,5(10)-trien-17-yl]oxy}-4-oxobutanoate
C[C@]12CC[C@@H]3c4ccc(cc4CC[C@@H]3[C@@H]1CC[C@@H]2OC(=O)CCC(=O)[O-])O
InChI=1S/C22H28O5/c1-22-11-10-16-15-5-3-14(23)12-13(15)2-4-17(16)18(22)6-7-19(22)27-21(26)9-8-20(24)25/h3,5,12,16-19,23H,2,4,6-11H2,1H3,(H,24,25)/p-1/t16-,17+,18+,19+,22+/m1/s1
YJPIDPAGJSWWBE-PEXPKUBFSA-M
CSID:10047292, http://www.chemspider.com/Chemical-Structure.10047292.html (accessed 15:27, Jun 14, 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) = 4.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 499.19 (Adapted Stein & Brown method) Melting Pt (deg C): 212.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.83E-011 (Modified Grain method) Subcooled liquid VP: 3.75E-009 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): 4.189 log Kow used: 4.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.431 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 : 2.34E-014 atm-m3/mole Group Method: 6.29E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.481E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.69 (KowWin est) Log Kaw used: -12.019 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.709 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8583 Biowin2 (Non-Linear Model) : 0.9417 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5754 (weeks-months) Biowin4 (Primary Survey Model) : 3.6741 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4552 Biowin6 (MITI Non-Linear Model): 0.1697 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0576 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): 5E-007 Pa (3.75E-009 mm Hg) Log Koa (Koawin est ): 16.709 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6 Octanol/air (Koa) model: 1.26E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 120.7579 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.063 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.584E+004 Log Koc: 4.412 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: 4.69 (estimated) Volatilization from Water: Henry LC: 6.29E-017 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.796E+013 hours (7.485E+011 days) Half-Life from Model Lake : 1.96E+014 hours (8.166E+012 days) Removal In Wastewater Treatment: Total removal: 65.52 percent Total biodegradation: 0.59 percent Total sludge adsorption: 64.93 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 1.38e-007 2.13 1000 Water 9.43 900 1000 Soil 79.7 1.8e+003 1000 Sediment 10.9 8.1e+003 0 Persistence Time: 2.06e+003 hr
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