- 7 of 7 defined stereocentres
(16alpha)-16,17-Dimethylpregn-4-ene-3,20-dione
O=C4\C=C2/[C@]([C@H]1CC[C@@]3([C@@](C(=O)C)([C@@H](C[C@H]3[C@@H]1CC2)C)C)C)(C)CC4
InChI=1S/C23H34O2/c1-14-12-20-18-7-6-16-13-17(25)8-10-21(16,3)19(18)9-11-22(20,4)23(14,5)15(2)24/h13-14,18-20H,6-12H2,1-5H3/t14-,18-,19+,20+,21+,22+,23-/m1/s1
NOSSBHBMUGGCBX-OTAQKNNKSA-N
CSID:5429317, http://www.chemspider.com/Chemical-Structure.5429317.html (accessed 22:06, Sep 22, 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) = 4.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.91 (Adapted Stein & Brown method) Melting Pt (deg C): 164.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-007 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 0.9162 log Kow used: 4.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0481 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 : 1.14E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.091E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.54 (KowWin est) Log Kaw used: -5.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.872 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0463 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7609 (months ) Biowin4 (Primary Survey Model) : 2.8488 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3276 Biowin6 (MITI Non-Linear Model): 0.0379 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1041 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): 0.00155 Pa (1.16E-005 mm Hg) Log Koa (Koawin est ): 9.872 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00194 Octanol/air (Koa) model: 0.00183 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0655 Mackay model : 0.134 Octanol/air (Koa) model: 0.128 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 106.4651 E-12 cm3/molecule-sec Half-Life = 0.100 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.206 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): 0.0999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.082E+004 Log Koc: 4.319 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 = 2.794 (BCF = 622.2) log Kow used: 4.54 (estimated) Volatilization from Water: Henry LC: 1.14E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9507 hours (396.1 days) Half-Life from Model Lake : 1.039E+005 hours (4328 days) Removal In Wastewater Treatment: Total removal: 58.12 percent Total biodegradation: 0.54 percent Total sludge adsorption: 57.58 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 0.0498 2.19 1000 Water 11.3 1.44e+003 1000 Soil 76.5 2.88e+003 1000 Sediment 12.2 1.3e+004 0 Persistence Time: 1.91e+003 hr
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