Try beta.chemspider
- 2 of 7 defined stereocentres
(8xi,9xi,14xi)-17-Cyano-17-[(trimethylsilyl)oxy]androst-5-en-3-yl acetate
CC(=O)OC1CC[C@@]2(C3CC[C@]4(C(C3CC=C2C1)CCC4(C#N)O[Si](C)(C)C)C)C
InChI=1S/C25H39NO3Si/c1-17(27)28-19-9-12-23(2)18(15-19)7-8-20-21(23)10-13-24(3)22(20)11-14-25(24,16-26)29-30(4,5)6/h7,19-22H,8-15H2,1-6H3/t19?,20?,21?,22?,23-,24-,25?/m0/s1
VSNTYDAJMLTELQ-FFDZAZCNSA-N
CSID:17461942, http://www.chemspider.com/Chemical-Structure.17461942.html (accessed 01:17, Jul 6, 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) = 6.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.24 (Adapted Stein & Brown method) Melting Pt (deg C): 194.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-009 (Modified Grain method) Subcooled liquid VP: 2.44E-007 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): 0.002229 log Kow used: 6.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.035 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Silanes (alkoxy) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.80E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.009E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.66 (KowWin est) Log Kaw used: -1.556 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.216 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4724 Biowin2 (Non-Linear Model) : 0.6133 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6711 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9313 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2683 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3480 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): 3.25E-005 Pa (2.44E-007 mm Hg) Log Koa (Koawin est ): 8.216 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0922 Octanol/air (Koa) model: 4.04E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.769 Mackay model : 0.881 Octanol/air (Koa) model: 0.00322 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.3797 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.132 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): 0.825 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.01E+006 Log Koc: 6.004 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 = 4.429 (BCF = 2.682e+004) log Kow used: 6.66 (estimated) Volatilization from Water: Henry LC: 0.00068 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.9 hours Half-Life from Model Lake : 216.4 hours (9.015 days) Removal In Wastewater Treatment: Total removal: 93.64 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.74 percent Total to Air: 0.13 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.00736 1.41 1000 Water 0.897 4.32e+003 1000 Soil 45.2 8.64e+003 1000 Sediment 53.9 3.89e+004 0 Persistence Time: 9.62e+003 hr
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