Try beta.chemspider
- 7 of 7 defined stereocentres
(3beta,8alpha,9beta,14beta)-17-Hydroxy-20-oxopregn-5-en-3-yl acetate
O=C(O[C@@H]4C/C3=C/C[C@H]1[C@@H](CC[C@@]2([C@@](O)(C(=O)C)CC[C@H]12)C)[C@@]3(C)CC4)C
InChI=1S/C23H34O4/c1-14(24)23(26)12-9-20-18-6-5-16-13-17(27-15(2)25)7-10-21(16,3)19(18)8-11-22(20,23)4/h5,17-20,26H,6-13H2,1-4H3/t17-,18-,19+,20+,21-,22-,23-/m0/s1
IQCNQJXIOWBNAT-JSXDIISVSA-N
CSID:5417024, http://www.chemspider.com/Chemical-Structure.5417024.html (accessed 16:00, Jun 14, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 437.63 (Adapted Stein & Brown method) Melting Pt (deg C): 183.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.17E-010 (Modified Grain method) Subcooled liquid VP: 1.43E-008 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): 2.966 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.6274 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.18E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.267E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -5.317 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1985 Biowin2 (Non-Linear Model) : 0.0208 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8529 (months ) Biowin4 (Primary Survey Model) : 3.0538 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4777 Biowin6 (MITI Non-Linear Model): 0.0887 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5808 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): 1.91E-006 Pa (1.43E-008 mm Hg) Log Koa (Koawin est ): 9.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.57 Octanol/air (Koa) model: 0.00104 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.983 Mackay model : 0.992 Octanol/air (Koa) model: 0.0768 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.4670 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.131 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1801 Log Koc: 3.255 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec Kb Half-Life at pH 8: 128.021 days Kb Half-Life at pH 7: 3.505 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.619 (BCF = 415.7) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.18E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9604 hours (400.2 days) Half-Life from Model Lake : 1.049E+005 hours (4372 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 0.0347 1.41 1000 Water 12.2 1.44e+003 1000 Soil 80 2.88e+003 1000 Sediment 7.72 1.3e+004 0 Persistence Time: 1.81e+003 hr
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