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- 6 of 6 defined stereocentres
(17beta)-3-Oxoestr-4-en-17-yl 10-undecenoate
O=C4\C=C2/[C@@H]([C@H]1CC[C@@]3([C@@H](OC(=O)CCCCCCCC\C=C)CC[C@H]3[C@@H]1CC2)C)CC4
InChI=1S/C29H44O3/c1-3-4-5-6-7-8-9-10-11-28(31)32-27-17-16-26-25-14-12-21-20-22(30)13-15-23(21)24(25)18-19-29(26,27)2/h3,20,23-27H,1,4-19H2,2H3/t23-,24+,25+,26-,27-,29-/m0/s1
FZHPIXXLEHKOKS-MVTMSODMSA-N
CSID:8653861, http://www.chemspider.com/Chemical-Structure.8653861.html (accessed 17:03, May 17, 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) = 8.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.78 (Adapted Stein & Brown method) Melting Pt (deg C): 208.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.52E-010 (Modified Grain method) Subcooled liquid VP: 3.12E-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): 0.0002045 log Kow used: 8.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00012295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.65E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.980E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.10 (KowWin est) Log Kaw used: -4.171 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.271 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5348 Biowin2 (Non-Linear Model) : 0.2066 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1310 (months ) Biowin4 (Primary Survey Model) : 3.2653 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5708 Biowin6 (MITI Non-Linear Model): 0.1541 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6468 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): 4.16E-006 Pa (3.12E-008 mm Hg) Log Koa (Koawin est ): 12.271 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.721 Octanol/air (Koa) model: 0.458 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.6703 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.900 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 Hrs Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.097E+006 Log Koc: 6.322 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.251E-002 L/mol-sec Kb Half-Life at pH 8: 356.436 days Kb Half-Life at pH 7: 9.759 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.797 (BCF = 62.62) log Kow used: 8.10 (estimated) Volatilization from Water: Henry LC: 1.65E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 747 hours (31.13 days) Half-Life from Model Lake : 8325 hours (346.9 days) Removal In Wastewater Treatment: Total removal: 94.02 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 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 0.011 1.15 1000 Water 1.39 1.44e+003 1000 Soil 30.4 2.88e+003 1000 Sediment 68.2 1.3e+004 0 Persistence Time: 4.74e+003 hr
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