- 3 of 6 defined stereocentres
(8xi,9xi,14xi)-6,16-Bis(methylene)-3,20-dioxopregn-4-en-17-yl acetate
CC(=O)[C@]1(C(=C)CC2[C@@]1(CCC3C2CC(=C)C4=CC(=O)CC[C@]34C)C)OC(=O)C
InChI=1S/C25H32O4/c1-14-11-19-20(23(5)9-7-18(28)13-21(14)23)8-10-24(6)22(19)12-15(2)25(24,16(3)26)29-17(4)27/h13,19-20,22H,1-2,7-12H2,3-6H3/t19?,20?,22?,23-,24+,25+/m1/s1
WJFDQNDYQVFWKP-PQQMIVRBSA-N
CSID:17461331, http://www.chemspider.com/Chemical-Structure.17461331.html (accessed 11:29, Mar 28, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.88 (Adapted Stein & Brown method) Melting Pt (deg C): 192.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-009 (Modified Grain method) Subcooled liquid VP: 3.32E-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): 0.4699 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4237 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 : 1.21E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.429E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -7.306 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.796 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1948 Biowin2 (Non-Linear Model) : 0.0098 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7818 (months ) Biowin4 (Primary Survey Model) : 2.9998 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5028 Biowin6 (MITI Non-Linear Model): 0.0862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0662 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): 4.43E-005 Pa (3.32E-007 mm Hg) Log Koa (Koawin est ): 11.796 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0678 Octanol/air (Koa) model: 0.153 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.71 Mackay model : 0.844 Octanol/air (Koa) model: 0.925 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 242.4615 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 6.402500 E-17 cm3/molecule-sec Half-Life = 0.179 Days (at 7E11 mol/cm3) Half-Life = 4.296 Hrs Fraction sorbed to airborne particulates (phi): 0.777 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9575 Log Koc: 3.981 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.710E-003 L/mol-sec Kb Half-Life at pH 8: 8.104 years Kb Half-Life at pH 7: 81.039 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.758 (BCF = 573.2) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 1.21E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.635E+005 hours (4.015E+004 days) Half-Life from Model Lake : 1.051E+007 hours (4.38E+005 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.0112 0.849 1000 Water 9.83 1.44e+003 1000 Soil 80.7 2.88e+003 1000 Sediment 9.48 1.3e+004 0 Persistence Time: 2.28e+003 hr
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