- 5 of 5 defined stereocentres
Androst-4-ene-3,17-dione
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
AEMFNILZOJDQLW-QAGGRKNESA-N
CSID:5898, http://www.chemspider.com/Chemical-Structure.5898.html (accessed 02:59, Dec 9, 2023)
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) = 2.76 Log Kow (Exper. database match) = 2.75 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.41 (Adapted Stein & Brown method) Melting Pt (deg C): 145.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.77E-006 (Modified Grain method) MP (exp database): 158 deg C Subcooled liquid VP: 4.06E-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): 65.97 log Kow used: 2.75 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 57.8 mg/L (25 deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.037 mg/L Wat Sol (Exper. database match) = 57.80 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.68E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.011E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (exp database) Log Kaw used: -5.823 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.573 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2570 Biowin2 (Non-Linear Model) : 0.0044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0970 (months ) Biowin4 (Primary Survey Model) : 3.0832 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4329 Biowin6 (MITI Non-Linear Model): 0.1536 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6906 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): 0.00541 Pa (4.06E-005 mm Hg) Log Koa (Koawin est ): 8.573 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000554 Octanol/air (Koa) model: 9.18E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0196 Mackay model : 0.0425 Octanol/air (Koa) model: 0.00729 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.6699 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.160 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): 0.031 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2619 Log Koc: 3.418 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 = 1.418 (BCF = 26.15) log Kow used: 2.75 (expkow database) Volatilization from Water: Henry LC: 3.68E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.693E+004 hours (1122 days) Half-Life from Model Lake : 2.939E+005 hours (1.225E+004 days) Removal In Wastewater Treatment: Total removal: 4.05 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.94 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 0.0518 2.12 1000 Water 16.6 1.44e+003 1000 Soil 83.1 2.88e+003 1000 Sediment 0.236 1.3e+004 0 Persistence Time: 1.61e+003 hr
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