Try beta.chemspider
- 8 of 8 defined stereocentres
(3beta,16alpha)-17-Hydroxy-16-methyl-20-oxopregn-5-en-3-yl 3-(4-morpholinyl)propanoate
C[C@@H]1C[C@H]2[C@@H]3CC=C4C[C@H](CC[C@@]4([C@H]3CC[C@@]2([C@]1(C(=O)C)O)C)C)OC(=O)CCN5CCOCC5
InChI=1S/C29H45NO5/c1-19-17-25-23-6-5-21-18-22(35-26(32)9-12-30-13-15-34-16-14-30)7-10-27(21,3)24(23)8-11-28(25,4)29(19,33)20(2)31/h5,19,22-25,33H,6-18H2,1-4H3/t19-,22+,23-,24+,25+,27+,28+,29+/m1/s1
UEBUFYWOGSAVPX-FCWLDKDCSA-N
CSID:17468790, http://www.chemspider.com/Chemical-Structure.17468790.html (accessed 08:35, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 540.72 (Adapted Stein & Brown method) Melting Pt (deg C): 231.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.25E-014 (Modified Grain method) Subcooled liquid VP: 1.04E-011 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): 3.114 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 38.006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.288E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -10.538 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.578 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4080 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3393 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5928 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2281 Biowin6 (MITI Non-Linear Model): 0.0060 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.1815 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): 1.39E-009 Pa (1.04E-011 mm Hg) Log Koa (Koawin est ): 14.578 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16E+003 Octanol/air (Koa) model: 92.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 268.5398 E-12 cm3/molecule-sec Half-Life = 0.040 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.678 Min 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 : 5405 Log Koc: 3.733 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.019E-002 L/mol-sec Kb Half-Life at pH 8: 265.755 days Kb Half-Life at pH 7: 7.276 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.409 (BCF = 256.6) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 7.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.824E+009 hours (7.599E+007 days) Half-Life from Model Lake : 1.989E+010 hours (8.289E+008 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.00729 0.76 1000 Water 6.27 4.32e+003 1000 Soil 90.7 8.64e+003 1000 Sediment 2.99 3.89e+004 0 Persistence Time: 4.68e+003 hr
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