Try beta.chemspider
- 2 of 7 defined stereocentres
(5beta,8xi,9xi,10xi,13xi,14xi,17beta)-17-Methyl-17-[(trimethylsilyl)oxy]androstan-3-one
C[C@@]1(CCC2C1(CCC3C2CC[C@H]4C3(CCC(=O)C4)C)C)O[Si](C)(C)C
InChI=1S/C23H40O2Si/c1-21-12-9-17(24)15-16(21)7-8-18-19(21)10-13-22(2)20(18)11-14-23(22,3)25-26(4,5)6/h16,18-20H,7-15H2,1-6H3/t16-,18?,19?,20?,21?,22?,23+/m1/s1
DVEUJDWURSKKQN-OBRWFMAWSA-N
CSID:4935188, http://www.chemspider.com/Chemical-Structure.4935188.html (accessed 14:57, 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) = 5.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.50 (Adapted Stein & Brown method) Melting Pt (deg C): 152.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.51E-007 (Modified Grain method) Subcooled liquid VP: 9.04E-006 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): 0.03248 log Kow used: 5.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.3797 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.08E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.882E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.99 (KowWin est) Log Kaw used: -2.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.673 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0233 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7080 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8218 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1420 Biowin6 (MITI Non-Linear Model): 0.0100 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9582 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): 0.00121 Pa (9.04E-006 mm Hg) Log Koa (Koawin est ): 8.673 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00249 Octanol/air (Koa) model: 0.000116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0825 Mackay model : 0.166 Octanol/air (Koa) model: 0.00916 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.5701 E-12 cm3/molecule-sec Half-Life = 0.285 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.416 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.606E+005 Log Koc: 5.749 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.915 (BCF = 8219) log Kow used: 5.99 (estimated) Volatilization from Water: Henry LC: 5.08E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 24.35 hours (1.015 days) Half-Life from Model Lake : 428.4 hours (17.85 days) Removal In Wastewater Treatment: Total removal: 92.12 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.30 percent Total to Air: 0.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0379 6.83 1000 Water 1.53 4.32e+003 1000 Soil 50.5 8.64e+003 1000 Sediment 48 3.89e+004 0 Persistence Time: 8.43e+003 hr
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