Try beta.chemspider
- 5 of 5 defined stereocentres
(17beta)-2-Methoxyestra-1(10),2,4-triene-3,17-diyl diacetate
CC(=O)Oc1cc2c(cc1OC)[C@H]3CC[C@]4([C@H]([C@@H]3CC2)CC[C@@H]4OC(=O)C)C
InChI=1S/C23H30O5/c1-13(24)27-21-11-15-5-6-17-16(18(15)12-20(21)26-4)9-10-23(3)19(17)7-8-22(23)28-14(2)25/h11-12,16-17,19,22H,5-10H2,1-4H3/t16-,17+,19-,22-,23-/m0/s1
JAEBGPSCSOGTSV-JIAAILLZSA-N
CSID:59811, http://www.chemspider.com/Chemical-Structure.59811.html (accessed 02:43, Apr 24, 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) = 5.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.58 (Adapted Stein & Brown method) Melting Pt (deg C): 149.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.98E-008 (Modified Grain method) Subcooled liquid VP: 1.86E-006 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): 0.1617 log Kow used: 5.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.024703 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.139E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.11 (KowWin est) Log Kaw used: -6.179 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.289 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9692 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2056 (months ) Biowin4 (Primary Survey Model) : 3.5347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6012 Biowin6 (MITI Non-Linear Model): 0.3170 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1704 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): 0.000248 Pa (1.86E-006 mm Hg) Log Koa (Koawin est ): 11.289 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0121 Octanol/air (Koa) model: 0.0478 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.304 Mackay model : 0.492 Octanol/air (Koa) model: 0.793 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.7930 E-12 cm3/molecule-sec Half-Life = 0.163 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.951 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.398 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.819E+004 Log Koc: 4.450 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.298E-001 L/mol-sec Kb Half-Life at pH 8: 9.667 days Kb Half-Life at pH 7: 96.671 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.232 (BCF = 1705) log Kow used: 5.11 (estimated) Volatilization from Water: Henry LC: 1.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.105E+004 hours (2961 days) Half-Life from Model Lake : 7.753E+005 hours (3.23E+004 days) Removal In Wastewater Treatment: Total removal: 80.90 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.20 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 0.0397 3.9 1000 Water 6.99 1.44e+003 1000 Soil 65.9 2.88e+003 1000 Sediment 27.1 1.3e+004 0 Persistence Time: 2.81e+003 hr
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