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- 6 of 6 defined stereocentres
(3alpha,13alpha,14beta)-17-Oxo-3-{[3-(1-piperidiniumyl)propanoyl]oxy}androst-5-ene
C[C@@]12CC[C@H]3[C@H]([C@H]1CCC2=O)CC=C4[C@@]3(CC[C@H](C4)OC(=O)CC[NH+]5CCCCC5)C
InChI=1S/C27H41NO3/c1-26-13-10-20(31-25(30)12-17-28-15-4-3-5-16-28)18-19(26)6-7-21-22-8-9-24(29)27(22,2)14-11-23(21)26/h6,20-23H,3-5,7-18H2,1-2H3/p+1/t20-,21+,22-,23+,26+,27-/m1/s1
ZYGWUUXTYQHKMO-AOAOEAJLSA-O
CSID:1400905, http://www.chemspider.com/Chemical-Structure.1400905.html (accessed 04:02, Jun 1, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.41 (Adapted Stein & Brown method) Melting Pt (deg C): 208.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.11E-010 (Modified Grain method) Subcooled liquid VP: 4.52E-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): 1.033 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.682 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 : 2.93E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.783E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -7.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.962 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1519 Biowin2 (Non-Linear Model) : 0.0060 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6928 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8426 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3639 Biowin6 (MITI Non-Linear Model): 0.0432 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7103 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): 6.03E-006 Pa (4.52E-008 mm Hg) Log Koa (Koawin est ): 12.962 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.498 Octanol/air (Koa) model: 2.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.976 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 223.9232 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 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): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.131E+005 Log Koc: 5.616 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 = 3.184 (BCF = 1527) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 2.93E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.132E+006 hours (1.722E+005 days) Half-Life from Model Lake : 4.508E+007 hours (1.878E+006 days) Removal In Wastewater Treatment: Total removal: 78.93 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.25 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 0.00433 0.876 1000 Water 3.72 4.32e+003 1000 Soil 76.6 8.64e+003 1000 Sediment 19.7 3.89e+004 0 Persistence Time: 6.82e+003 hr
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