Try beta.chemspider
- 7 of 7 defined stereocentres
(3beta,5alpha)-11,20-Dioxopregn-16-en-3-yl acetate
CC(=O)C1=CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C
InChI=1S/C23H32O4/c1-13(24)18-7-8-19-17-6-5-15-11-16(27-14(2)25)9-10-22(15,3)21(17)20(26)12-23(18,19)4/h7,15-17,19,21H,5-6,8-12H2,1-4H3/t15-,16-,17-,19-,21+,22-,23+/m0/s1
JAZBMNIJZWDVQJ-BLDHYFSKSA-N
CSID:197554, http://www.chemspider.com/Chemical-Structure.197554.html (accessed 00:45, Apr 30, 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) = 3.84 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): 2.386 log Kow used: 3.84 (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 : 1.55E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.513E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.84 (KowWin est) Log Kaw used: -8.198 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.038 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 ): 12.038 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0293 Octanol/air (Koa) model: 0.268 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.514 Mackay model : 0.701 Octanol/air (Koa) model: 0.955 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.6153 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.150 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.071250 E-17 cm3/molecule-sec Half-Life = 0.373 Days (at 7E11 mol/cm3) Half-Life = 8.955 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 : 3572 Log Koc: 3.553 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec Kb Half-Life at pH 8: 266.184 days Kb Half-Life at pH 7: 7.288 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.255 (BCF = 180) log Kow used: 3.84 (estimated) Volatilization from Water: Henry LC: 1.55E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.29E+006 hours (3.038E+005 days) Half-Life from Model Lake : 7.953E+007 hours (3.314E+006 days) Removal In Wastewater Treatment: Total removal: 23.33 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.06 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 0.00171 1.83 1000 Water 8.86 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 1.79 1.3e+004 0 Persistence Time: 2.82e+003 hr
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