Try beta.chemspider
- 7 of 7 defined stereocentres
(2alpha)-2-Methylpregn-4-ene-3,20-dione
C[C@@H]1C[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4C(=O)C)C)C
InChI=1S/C22H32O2/c1-13-12-22(4)15(11-20(13)24)5-6-16-18-8-7-17(14(2)23)21(18,3)10-9-19(16)22/h11,13,16-19H,5-10,12H2,1-4H3/t13-,16+,17-,18+,19+,21-,22+/m1/s1
SGQKAJDGWMDIOH-YJIAGASKSA-N
CSID:173781, http://www.chemspider.com/Chemical-Structure.173781.html (accessed 12:56, Apr 25, 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) = 4.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 404.43 (Adapted Stein & Brown method) Melting Pt (deg C): 155.03 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.32E-007 (Modified Grain method) Subcooled liquid VP: 1.56E-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): 2.712 log Kow used: 4.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.357 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 : 8.62E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.167E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.08 (KowWin est) Log Kaw used: -5.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2370 Biowin2 (Non-Linear Model) : 0.0025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0040 (months ) Biowin4 (Primary Survey Model) : 3.0225 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3137 Biowin6 (MITI Non-Linear Model): 0.0330 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6508 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): 0.00208 Pa (1.56E-005 mm Hg) Log Koa (Koawin est ): 9.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00144 Octanol/air (Koa) model: 0.000838 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0495 Mackay model : 0.103 Octanol/air (Koa) model: 0.0628 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.5462 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.216 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): 0.0765 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.321E+004 Log Koc: 4.121 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 = 2.445 (BCF = 278.5) log Kow used: 4.08 (estimated) Volatilization from Water: Henry LC: 8.62E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.231E+004 hours (513 days) Half-Life from Model Lake : 1.345E+005 hours (5603 days) Removal In Wastewater Treatment: Total removal: 33.85 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.50 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 0.0528 2.21 1000 Water 12.6 1.44e+003 1000 Soil 82.7 2.88e+003 1000 Sediment 4.6 1.3e+004 0 Persistence Time: 1.78e+003 hr
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