- 5 of 5 defined stereocentres
4-Methoxyandrost-4-ene-3,17-dione
C[C@]12CCC(=O)C(=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OC
InChI=1S/C20H28O3/c1-19-11-9-16(21)18(23-3)15(19)5-4-12-13-6-7-17(22)20(13,2)10-8-14(12)19/h12-14H,4-11H2,1-3H3/t12-,13-,14-,19+,20-/m0/s1
JYMVNNNTLDUEBG-PFIYWFKMSA-N
CSID:134259, http://www.chemspider.com/Chemical-Structure.134259.html (accessed 12:11, Oct 3, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.07 (Adapted Stein & Brown method) Melting Pt (deg C): 164.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.4E-007 (Modified Grain method) Subcooled liquid VP: 1.22E-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): 65.49 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 476.65 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.42E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.797E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.55 (KowWin est) Log Kaw used: -6.005 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.555 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1047 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0220 (months ) Biowin4 (Primary Survey Model) : 3.0301 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3393 Biowin6 (MITI Non-Linear Model): 0.0636 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9539 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): 0.00163 Pa (1.22E-005 mm Hg) Log Koa (Koawin est ): 8.555 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00184 Octanol/air (Koa) model: 8.81E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0625 Mackay model : 0.129 Octanol/air (Koa) model: 0.007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 161.9895 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.792 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec Half-Life = 0.201 Days (at 7E11 mol/cm3) Half-Life = 4.836 Hrs Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 464.8 Log Koc: 2.667 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 = 1.262 (BCF = 18.3) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 2.42E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.304E+004 hours (1793 days) Half-Life from Model Lake : 4.697E+005 hours (1.957E+004 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.0328 1.19 1000 Water 18.8 1.44e+003 1000 Soil 80.9 2.88e+003 1000 Sediment 0.178 1.3e+004 0 Persistence Time: 1.5e+003 hr
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