- 5 of 5 defined stereocentres
4-Hydroxy-2,2-dimethylandrost-4-ene-3,17-dione
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C(C(=O)C(C[C@]34C)(C)C)O
InChI=1S/C21H30O3/c1-19(2)11-21(4)14-9-10-20(3)13(7-8-16(20)22)12(14)5-6-15(21)17(23)18(19)24/h12-14,23H,5-11H2,1-4H3/t12-,13-,14-,20-,21+/m0/s1
GASOXWYLNQSLDI-SVYLRGBCSA-N
CSID:116237, http://www.chemspider.com/Chemical-Structure.116237.html (accessed 08:25, 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) = 3.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.12 (Adapted Stein & Brown method) Melting Pt (deg C): 189.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.06E-010 (Modified Grain method) Subcooled liquid VP: 5.63E-009 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): 6.062 log Kow used: 3.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.36283 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.03E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.603E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.66 (KowWin est) Log Kaw used: -5.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.144 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2108 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9475 (months ) Biowin4 (Primary Survey Model) : 2.9956 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5055 Biowin6 (MITI Non-Linear Model): 0.1417 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8577 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): 7.51E-007 Pa (5.63E-009 mm Hg) Log Koa (Koawin est ): 9.144 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4 Octanol/air (Koa) model: 0.000342 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.0266 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.7991 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.974 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): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 328.4 Log Koc: 2.516 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 = 2.119 (BCF = 131.6) log Kow used: 3.66 (estimated) Volatilization from Water: Henry LC: 8.03E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.326E+004 hours (552.3 days) Half-Life from Model Lake : 1.448E+005 hours (6032 days) Removal In Wastewater Treatment: Total removal: 17.22 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.00 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 0.0464 1.8 1000 Water 13.6 1.44e+003 1000 Soil 84.6 2.88e+003 1000 Sediment 1.75 1.3e+004 0 Persistence Time: 1.7e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight