Try beta.chemspider
- 2 of 6 defined stereocentres
(8xi,9xi,14xi)-20-Oxopregna-5,16-diene-3,21-diyl diacetate
CC(=O)OCC(=O)C1=CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CCC(C4)OC(=O)C)C)C
InChI=1S/C25H34O5/c1-15(26)29-14-23(28)22-8-7-20-19-6-5-17-13-18(30-16(2)27)9-11-24(17,3)21(19)10-12-25(20,22)4/h5,8,18-21H,6-7,9-14H2,1-4H3/t18?,19?,20?,21?,24-,25-/m0/s1
UGTGGLOTLSAFLH-WFLJIZOKSA-N
CSID:17460967, http://www.chemspider.com/Chemical-Structure.17460967.html (accessed 19:31, May 10, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.98 (Adapted Stein & Brown method) Melting Pt (deg C): 172.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.86E-008 (Modified Grain method) Subcooled liquid VP: 6.18E-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): 0.1017 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67691 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 : 7.08E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.976E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -6.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.678 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5375 Biowin2 (Non-Linear Model) : 0.7993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1168 (months ) Biowin4 (Primary Survey Model) : 3.3785 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6706 Biowin6 (MITI Non-Linear Model): 0.2286 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0022 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): 8.24E-005 Pa (6.18E-007 mm Hg) Log Koa (Koawin est ): 11.678 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0364 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.568 Mackay model : 0.744 Octanol/air (Koa) model: 0.903 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 189.5614 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.677 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec Half-Life = 0.134 Days (at 7E11 mol/cm3) Half-Life = 3.224 Hrs Fraction sorbed to airborne particulates (phi): 0.656 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.907E+004 Log Koc: 4.280 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.060E+000 L/mol-sec Kb Half-Life at pH 8: 3.894 days Kb Half-Life at pH 7: 38.938 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.257 (BCF = 1806) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 7.08E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.684E+005 hours (7016 days) Half-Life from Model Lake : 1.837E+006 hours (7.654E+004 days) Removal In Wastewater Treatment: Total removal: 81.68 percent Total biodegradation: 0.70 percent Total sludge adsorption: 80.97 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 0.0147 0.954 1000 Water 7.41 1.44e+003 1000 Soil 62 2.88e+003 1000 Sediment 30.6 1.3e+004 0 Persistence Time: 2.57e+003 hr
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