- 6 of 6 defined stereocentres
(5alpha)-4-Ethenylideneandrostane-3,17-dione
C[C@]12CCC(=O)C(=C=C)[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI=1S/C21H28O2/c1-4-13-15-6-5-14-16-7-8-19(23)21(16,3)11-9-17(14)20(15,2)12-10-18(13)22/h14-17H,1,5-12H2,2-3H3/t14-,15-,16-,17-,20-,21-/m0/s1
WXYVGJCVJGOCJD-KZVLABISSA-N
CSID:118852, http://www.chemspider.com/Chemical-Structure.118852.html (accessed 11:05, 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.76 (Adapted Stein & Brown method) Melting Pt (deg C): 158.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96E-007 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 8.121 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.1519 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 : 4.14E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.524E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -5.771 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.411 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2446 Biowin2 (Non-Linear Model) : 0.0031 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0395 (months ) Biowin4 (Primary Survey Model) : 3.0456 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3741 Biowin6 (MITI Non-Linear Model): 0.0718 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7247 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): 0.00215 Pa (1.61E-005 mm Hg) Log Koa (Koawin est ): 9.411 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0014 Octanol/air (Koa) model: 0.000632 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0481 Mackay model : 0.101 Octanol/air (Koa) model: 0.0482 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 86.9591 E-12 cm3/molecule-sec Half-Life = 0.123 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.476 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.097500 E-17 cm3/molecule-sec Half-Life = 11.754 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.0743 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3594 Log Koc: 3.556 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 = 2.101 (BCF = 126.2) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 4.14E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.5E+004 hours (1042 days) Half-Life from Model Lake : 2.729E+005 hours (1.137E+004 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.0588 2.92 1000 Water 12.7 1.44e+003 1000 Soil 85.7 2.88e+003 1000 Sediment 1.55 1.3e+004 0 Persistence Time: 1.85e+003 hr
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