- 6 of 6 defined stereocentres
(6alpha)-6-Ethylandrost-4-ene-3,17-dione
CC[C@H]1C[C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2[C@@]4(C1=CC(=O)CC4)C)C
InChI=1S/C21H30O2/c1-4-13-11-15-16-5-6-19(23)21(16,3)10-8-17(15)20(2)9-7-14(22)12-18(13)20/h12-13,15-17H,4-11H2,1-3H3/t13-,15-,16-,17-,20+,21-/m0/s1
FCLHZVTXXAVKHH-QAXSQSOOSA-N
CSID:165735, http://www.chemspider.com/Chemical-Structure.165735.html (accessed 09:30, Mar 29, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.25 (Adapted Stein & Brown method) Melting Pt (deg C): 158.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-007 (Modified Grain method) Subcooled liquid VP: 1.41E-005 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): 7.465 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.6364 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.49E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.392E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -5.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2436 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0350 (months ) Biowin4 (Primary Survey Model) : 3.0427 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3920 Biowin6 (MITI Non-Linear Model): 0.0806 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5847 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): 0.00188 Pa (1.41E-005 mm Hg) Log Koa (Koawin est ): 9.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0016 Octanol/air (Koa) model: 0.000433 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0545 Mackay model : 0.113 Octanol/air (Koa) model: 0.0334 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 113.7722 E-12 cm3/molecule-sec Half-Life = 0.094 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.128 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8367 Log Koc: 3.923 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 = 2.123 (BCF = 132.8) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 6.49E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.6E+004 hours (666.6 days) Half-Life from Model Lake : 1.747E+005 hours (7279 days) Removal In Wastewater Treatment: Total removal: 17.52 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.05 2.06 1000 Water 13.3 1.44e+003 1000 Soil 84.9 2.88e+003 1000 Sediment 1.76 1.3e+004 0 Persistence Time: 1.74e+003 hr
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