Try beta.chemspider
- 3 of 5 defined stereocentres
(8xi,14xi)-3,20-Dioxopregna-1,4,9(11)-triene-17,21-diyl diacetate
CC(=O)OCC(=O)[C@]1(CCC2[C@@]1(CC=C3C2CCC4=CC(=O)C=C[C@@]43C)C)OC(=O)C
InChI=1S/C25H30O6/c1-15(26)30-14-22(29)25(31-16(2)27)12-9-21-19-6-5-17-13-18(28)7-10-23(17,3)20(19)8-11-24(21,25)4/h7-8,10,13,19,21H,5-6,9,11-12,14H2,1-4H3/t19?,21?,23-,24-,25-/m0/s1
BNPNBAWUHPQBIR-JXEAHHCRSA-N
CSID:17461848, http://www.chemspider.com/Chemical-Structure.17461848.html (accessed 13:51, Apr 26, 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) = 3.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 477.47 (Adapted Stein & Brown method) Melting Pt (deg C): 196.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-009 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 1.168 log Kow used: 3.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.498 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 : 8.98E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.688E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.81 (KowWin est) Log Kaw used: -9.435 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.245 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3547 Biowin2 (Non-Linear Model) : 0.2760 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8557 (months ) Biowin4 (Primary Survey Model) : 3.1855 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7684 Biowin6 (MITI Non-Linear Model): 0.3808 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7142 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): 1.35E-005 Pa (1.01E-007 mm Hg) Log Koa (Koawin est ): 13.245 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.223 Octanol/air (Koa) model: 4.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.889 Mackay model : 0.947 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 142.8627 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.898 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.706249 E-17 cm3/molecule-sec Half-Life = 0.132 Days (at 7E11 mol/cm3) Half-Life = 3.159 Hrs Fraction sorbed to airborne particulates (phi): 0.918 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1726 Log Koc: 3.237 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.093E+000 L/mol-sec Kb Half-Life at pH 8: 3.833 days Kb Half-Life at pH 7: 38.327 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.234 (BCF = 171.2) log Kow used: 3.81 (estimated) Volatilization from Water: Henry LC: 8.98E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.346E+008 hours (5.61E+006 days) Half-Life from Model Lake : 1.469E+009 hours (6.12E+007 days) Removal In Wastewater Treatment: Total removal: 22.20 percent Total biodegradation: 0.26 percent Total sludge adsorption: 21.94 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 0.000518 1.15 1000 Water 8.81 1.44e+003 1000 Soil 89.5 2.88e+003 1000 Sediment 1.65 1.3e+004 0 Persistence Time: 2.85e+003 hr
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