Try beta.chemspider
- 6 of 6 defined stereocentres
(1alpha)-1-Methylandrosta-4,16-dien-3-one
C[C@H]1CC(=O)C=C2[C@]1([C@H]3CC[C@@]4(C=CC[C@H]4[C@@H]3CC2)C)C
InChI=1S/C20H28O/c1-13-11-15(21)12-14-6-7-16-17-5-4-9-19(17,2)10-8-18(16)20(13,14)3/h4,9,12-13,16-18H,5-8,10-11H2,1-3H3/t13-,16-,17-,18-,19-,20-/m0/s1
GDONNNQFENTLQC-VWTPSIDOSA-N
CSID:178468, http://www.chemspider.com/Chemical-Structure.178468.html (accessed 15:19, Apr 26, 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) = 5.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.44 (Adapted Stein & Brown method) Melting Pt (deg C): 128.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-005 (Modified Grain method) Subcooled liquid VP: 0.000136 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): 0.7954 log Kow used: 5.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.5065 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 : 1.13E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.929E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.01 (KowWin est) Log Kaw used: -2.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.345 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2511 Biowin2 (Non-Linear Model) : 0.0072 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1239 (months ) Biowin4 (Primary Survey Model) : 3.1083 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3068 Biowin6 (MITI Non-Linear Model): 0.0470 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2458 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): 0.0181 Pa (0.000136 mm Hg) Log Koa (Koawin est ): 7.345 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000165 Octanol/air (Koa) model: 5.43E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00594 Mackay model : 0.0131 Octanol/air (Koa) model: 0.000434 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 160.9335 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.798 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec Half-Life = 0.504 Days (at 7E11 mol/cm3) Half-Life = 12.090 Hrs Fraction sorbed to airborne particulates (phi): 0.0095 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.633E+004 Log Koc: 4.666 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 = 3.158 (BCF = 1438) log Kow used: 5.01 (estimated) Volatilization from Water: Henry LC: 0.000113 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 10.46 hours Half-Life from Model Lake : 255.5 hours (10.65 days) Removal In Wastewater Treatment: Total removal: 78.41 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.77 percent Total to Air: 0.97 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0445 1.41 1000 Water 7.01 1.44e+003 1000 Soil 71.1 2.88e+003 1000 Sediment 21.9 1.3e+004 0 Persistence Time: 1.94e+003 hr
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