Try beta.chemspider
- 6 of 8 defined stereocentres
(3beta,9xi,14xi,16alpha)-3,17-Dihydroxy-16-methyl-20-oxopregn-5-en-21-yl acetate
C[C@@H]1CC2[C@@H]3CC=C4C[C@H](CC[C@@]4(C3CC[C@@]2([C@]1(C(=O)COC(=O)C)O)C)C)O
InChI=1S/C24H36O5/c1-14-11-20-18-6-5-16-12-17(26)7-9-22(16,3)19(18)8-10-23(20,4)24(14,28)21(27)13-29-15(2)25/h5,14,17-20,26,28H,6-13H2,1-4H3/t14-,17+,18-,19?,20?,22+,23+,24+/m1/s1
UREXXQAEJYMHKC-KCVAGPIGSA-N
CSID:17466411, http://www.chemspider.com/Chemical-Structure.17466411.html (accessed 16:54, Jul 27, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.58 (Adapted Stein & Brown method) Melting Pt (deg C): 205.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09E-012 (Modified Grain method) Subcooled liquid VP: 1.72E-010 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): 0.3843 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.7152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.07E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.895E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -5.779 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.319 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3429 Biowin2 (Non-Linear Model) : 0.0407 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9465 (months ) Biowin4 (Primary Survey Model) : 3.1399 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5916 Biowin6 (MITI Non-Linear Model): 0.1064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2625 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): 2.29E-008 Pa (1.72E-010 mm Hg) Log Koa (Koawin est ): 10.319 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 131 Octanol/air (Koa) model: 0.00512 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.29 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.4581 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.040 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168.1 Log Koc: 2.226 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.998E+000 L/mol-sec Kb Half-Life at pH 8: 4.016 days Kb Half-Life at pH 7: 40.159 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.792 (BCF = 619.7) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 4.07E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.894E+004 hours (1206 days) Half-Life from Model Lake : 3.158E+005 hours (1.316E+004 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.0314 1.33 1000 Water 11.4 1.44e+003 1000 Soil 76.3 2.88e+003 1000 Sediment 12.3 1.3e+004 0 Persistence Time: 1.9e+003 hr
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