Try beta.chemspider
- 3 of 4 defined stereocentres
(8xi,17beta)-3-Oxoestra-4,9,11-trien-17-yl acetate
O=C4\C=C2/C(=C1/C=C\[C@@]3([C@@H](OC(=O)C)CC[C@H]3C1CC2)C)CC4
InChI=1S/C20H24O3/c1-12(21)23-19-8-7-18-17-5-3-13-11-14(22)4-6-15(13)16(17)9-10-20(18,19)2/h9-11,17-19H,3-8H2,1-2H3/t17?,18-,19-,20-/m0/s1
CMRJPMODSSEAPL-NIVVRJPPSA-N
CSID:8015485, http://www.chemspider.com/Chemical-Structure.8015485.html (accessed 15:55, May 21, 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) = 3.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.99 (Adapted Stein & Brown method) Melting Pt (deg C): 150.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.88E-007 (Modified Grain method) Subcooled liquid VP: 7.44E-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): 7.922 log Kow used: 3.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.447 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 : 1.24E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.013E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.65 (KowWin est) Log Kaw used: -5.295 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.945 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5959 Biowin2 (Non-Linear Model) : 0.6167 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4144 (weeks-months) Biowin4 (Primary Survey Model) : 3.4503 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4869 Biowin6 (MITI Non-Linear Model): 0.1598 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6996 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): 0.000992 Pa (7.44E-006 mm Hg) Log Koa (Koawin est ): 8.945 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00302 Octanol/air (Koa) model: 0.000216 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0985 Mackay model : 0.195 Octanol/air (Koa) model: 0.017 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 304.8137 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.265 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.670 Min Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8106 Log Koc: 3.909 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.111 (BCF = 129.1) log Kow used: 3.65 (estimated) Volatilization from Water: Henry LC: 1.24E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8347 hours (347.8 days) Half-Life from Model Lake : 9.121E+004 hours (3800 days) Removal In Wastewater Treatment: Total removal: 16.92 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.70 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0179 0.404 1000 Water 17.7 900 1000 Soil 80.4 1.8e+003 1000 Sediment 1.83 8.1e+003 0 Persistence Time: 1.07e+003 hr
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