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- 6 of 7 defined stereocentres
3,20-Dioxopregn-4-ene-11,17,21-triyl triacetate
CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(CC([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)OC(=O)C)C)OC(=O)C
InChI=1S/C27H36O8/c1-15(28)33-14-23(32)27(35-17(3)30)11-9-21-20-7-6-18-12-19(31)8-10-25(18,4)24(20)22(34-16(2)29)13-26(21,27)5/h12,20-22,24H,6-11,13-14H2,1-5H3/t20-,21-,22?,24+,25-,26-,27-/m0/s1
RDTYFNDRVBLKAX-GPIXWBHVSA-N
CSID:17468077, http://www.chemspider.com/Chemical-Structure.17468077.html (accessed 15:36, 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) = 3.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 518.08 (Adapted Stein & Brown method) Melting Pt (deg C): 221.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.66E-011 (Modified Grain method) Subcooled liquid VP: 9.55E-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): 0.7467 log Kow used: 3.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 23.168 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 : 4.39E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.595E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.58 (KowWin est) Log Kaw used: -11.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.326 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4994 Biowin2 (Non-Linear Model) : 0.9032 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8588 (months ) Biowin4 (Primary Survey Model) : 3.3250 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9737 Biowin6 (MITI Non-Linear Model): 0.5784 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5625 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): 1.27E-006 Pa (9.55E-009 mm Hg) Log Koa (Koawin est ): 15.326 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36 Octanol/air (Koa) model: 520 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.995 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 107.1072 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 = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.573E+004 Log Koc: 4.197 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.123E+000 L/mol-sec Kb Half-Life at pH 8: 3.778 days Kb Half-Life at pH 7: 37.783 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.054 (BCF = 113.4) log Kow used: 3.58 (estimated) Volatilization from Water: Henry LC: 4.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.948E+010 hours (1.228E+009 days) Half-Life from Model Lake : 3.216E+011 hours (1.34E+010 days) Removal In Wastewater Treatment: Total removal: 14.98 percent Total biodegradation: 0.20 percent Total sludge adsorption: 14.78 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 2.87e-005 2.18 1000 Water 9.06 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.955 1.3e+004 0 Persistence Time: 2.84e+003 hr
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