Try beta.chemspider
- 6 of 6 defined stereocentres
(3beta,9beta,10alpha,13alpha,14beta)-17-Oxoandrost-5-en-3-yl acetate
CC(=O)O[C@H]1CC[C@]2([C@@H]3CC[C@@]4([C@@H]([C@@H]3CC=C2C1)CCC4=O)C)C
InChI=1S/C21H30O3/c1-13(22)24-15-8-10-20(2)14(12-15)4-5-16-17-6-7-19(23)21(17,3)11-9-18(16)20/h4,15-18H,5-12H2,1-3H3/t15-,16-,17+,18+,20+,21+/m0/s1
NCMZQTLCXHGLOK-SFLQGVDVSA-N
CSID:10039755, http://www.chemspider.com/Chemical-Structure.10039755.html (accessed 22:39, Jun 3, 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) = 3.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.70 (Adapted Stein & Brown method) Melting Pt (deg C): 149.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.53E-007 (Modified Grain method) Subcooled liquid VP: 8.46E-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): 3.201 log Kow used: 3.99 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 11.5 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.873 mg/L Wat Sol (Exper. database match) = 11.50 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.31E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.154E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.99 (KowWin est) Log Kaw used: -4.754 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.744 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4034 Biowin2 (Non-Linear Model) : 0.1818 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1624 (months ) Biowin4 (Primary Survey Model) : 3.2708 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5407 Biowin6 (MITI Non-Linear Model): 0.1861 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1670 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): 0.00113 Pa (8.46E-006 mm Hg) Log Koa (Koawin est ): 8.744 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00266 Octanol/air (Koa) model: 0.000136 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0876 Mackay model : 0.175 Octanol/air (Koa) model: 0.0108 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.3179 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.058 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): 0.132 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.253E+004 Log Koc: 4.098 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 = 2.369 (BCF = 234) log Kow used: 3.99 (estimated) Volatilization from Water: Henry LC: 4.31E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2471 hours (103 days) Half-Life from Model Lake : 2.711E+004 hours (1130 days) Removal In Wastewater Treatment: Total removal: 29.62 percent Total biodegradation: 0.32 percent Total sludge adsorption: 29.29 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0375 1.35 1000 Water 13.4 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 3.91 1.3e+004 0 Persistence Time: 1.68e+003 hr
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