Try beta.chemspider
- 5 of 5 defined stereocentres
Androst-4-ene-3,6,17-trione
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC(=O)C4=CC(=O)CC[C@]34C
InChI=1S/C19H24O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h9,12-14H,3-8,10H2,1-2H3/t12-,13-,14-,18+,19-/m0/s1
PJMNEPMSGCRSRC-IEVKOWOJSA-N
CSID:133080, http://www.chemspider.com/Chemical-Structure.133080.html (accessed 14:50, Jun 16, 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) = 2.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.14 (Adapted Stein & Brown method) Melting Pt (deg C): 174.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.02E-007 (Modified Grain method) Subcooled liquid VP: 7.08E-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): 57.54 log Kow used: 2.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 139.14 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 : 7.50E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.388E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.72 (KowWin est) Log Kaw used: -9.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2572 Biowin2 (Non-Linear Model) : 0.0023 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0436 (months ) Biowin4 (Primary Survey Model) : 3.0408 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4893 Biowin6 (MITI Non-Linear Model): 0.1804 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9625 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): 0.000944 Pa (7.08E-006 mm Hg) Log Koa (Koawin est ): 12.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00318 Octanol/air (Koa) model: 0.42 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.203 Octanol/air (Koa) model: 0.971 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.9852 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.178 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.153 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4330 Log Koc: 3.637 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 = 1.398 (BCF = 25) log Kow used: 2.72 (estimated) Volatilization from Water: Henry LC: 7.5E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.353E+008 hours (5.638E+006 days) Half-Life from Model Lake : 1.476E+009 hours (6.15E+007 days) Removal In Wastewater Treatment: Total removal: 3.90 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.79 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 4.64e-005 2.32 1000 Water 12.5 1.44e+003 1000 Soil 87.4 2.88e+003 1000 Sediment 0.166 1.3e+004 0 Persistence Time: 2.53e+003 hr
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