Try beta.chemspider
- 6 of 7 defined stereocentres
(10xi,11beta)-11-Methyl-3,20-dioxo-19-norpregn-4-en-17-yl acetate
C[C@H]1C[C@]2([C@@H](CC[C@@]2(C(=O)C)OC(=O)C)[C@H]3[C@H]1C4CCC(=O)C=C4CC3)C
InChI=1S/C23H32O4/c1-13-12-22(4)20(9-10-23(22,14(2)24)27-15(3)25)19-7-5-16-11-17(26)6-8-18(16)21(13)19/h11,13,18-21H,5-10,12H2,1-4H3/t13-,18?,19-,20-,21+,22-,23-/m0/s1
IWSXBCZCPVUWHT-GDIMJEPUSA-N
CSID:16736537, http://www.chemspider.com/Chemical-Structure.16736537.html (accessed 22:25, May 2, 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) = 3.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 442.21 (Adapted Stein & Brown method) Melting Pt (deg C): 183.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.71E-008 (Modified Grain method) Subcooled liquid VP: 7.67E-007 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): 3.566 log Kow used: 3.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.063 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 : 1.09E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.350E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.63 (KowWin est) Log Kaw used: -7.351 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3902 Biowin2 (Non-Linear Model) : 0.0722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0470 (months ) Biowin4 (Primary Survey Model) : 3.1879 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5265 Biowin6 (MITI Non-Linear Model): 0.0995 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4790 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): 0.000102 Pa (7.67E-007 mm Hg) Log Koa (Koawin est ): 10.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0293 Octanol/air (Koa) model: 0.0235 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.514 Mackay model : 0.701 Octanol/air (Koa) model: 0.653 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.1781 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.198 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.608 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3700 Log Koc: 3.568 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 = 2.098 (BCF = 125.3) log Kow used: 3.63 (estimated) Volatilization from Water: Henry LC: 1.09E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.037E+006 hours (4.32E+004 days) Half-Life from Model Lake : 1.131E+007 hours (4.712E+005 days) Removal In Wastewater Treatment: Total removal: 16.34 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.13 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 0.0096 1.46 1000 Water 10.2 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 1.21 1.3e+004 0 Persistence Time: 2.43e+003 hr
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