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- Double-bond stereo
- 5 of 5 defined stereocentres
(17E)-Pregna-4,17-diene-3,16-dione
C/C=C\1/C(=O)C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C
InChI=1S/C21H28O2/c1-4-16-19(23)12-18-15-6-5-13-11-14(22)7-9-20(13,2)17(15)8-10-21(16,18)3/h4,11,15,17-18H,5-10,12H2,1-3H3/b16-4-/t15-,17+,18+,20+,21-/m1/s1
WDXRGPWQVHZTQJ-AUKWTSKRSA-N
CSID:4944297, http://www.chemspider.com/Chemical-Structure.4944297.html (accessed 16:40, May 23, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.17 (Adapted Stein & Brown method) Melting Pt (deg C): 163.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.11E-007 (Modified Grain method) Subcooled liquid VP: 1.09E-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): 5.144 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1308 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 : 3.59E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.285E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -5.833 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.703 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) : 0.3423 Biowin6 (MITI Non-Linear Model): 0.0662 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7237 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): 0.00145 Pa (1.09E-005 mm Hg) Log Koa (Koawin est ): 9.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00206 Octanol/air (Koa) model: 0.00124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0694 Mackay model : 0.142 Octanol/air (Koa) model: 0.0902 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.7180 E-12 cm3/molecule-sec Half-Life = 0.059 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.702 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): 0.106 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8367 Log Koc: 3.923 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 = 2.280 (BCF = 190.4) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 3.59E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.883E+004 hours (1201 days) Half-Life from Model Lake : 3.147E+005 hours (1.311E+004 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.22 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 0.0299 1.26 1000 Water 12.9 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 2.8 1.3e+004 0 Persistence Time: 1.77e+003 hr
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