- 6 of 6 defined stereocentres
6-Chloro-17-hydroxypregna-1,4,6-triene-3,20-dione
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=C(C4=CC(=O)C=C[C@]34C)Cl)C)O
InChI=1S/C21H25ClO3/c1-12(23)21(25)9-6-16-14-11-18(22)17-10-13(24)4-7-19(17,2)15(14)5-8-20(16,21)3/h4,7,10-11,14-16,25H,5-6,8-9H2,1-3H3/t14-,15+,16+,19-,20+,21+/m1/s1
ZSAMZEYLGUEVJW-TTYLFXKOSA-N
CSID:8604067, http://www.chemspider.com/Chemical-Structure.8604067.html (accessed 10:02, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.80 (Adapted Stein & Brown method) Melting Pt (deg C): 186.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.92E-010 (Modified Grain method) Subcooled liquid VP: 9.33E-009 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): 35.56 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9367 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.564E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -6.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0738 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5472 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7217 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2202 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8596 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): 1.24E-006 Pa (9.33E-009 mm Hg) Log Koa (Koawin est ): 10.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.41 Octanol/air (Koa) model: 0.00338 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.213 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.4200 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.765 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.927895 E-17 cm3/molecule-sec Half-Life = 1.235 Days (at 7E11 mol/cm3) Half-Life = 29.641 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 622.2 Log Koc: 2.794 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 = 1.721 (BCF = 52.61) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 2.45E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.54E+005 hours (1.892E+004 days) Half-Life from Model Lake : 4.953E+006 hours (2.064E+005 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.0391 4.66 1000 Water 8.15 4.32e+003 1000 Soil 91.5 8.64e+003 1000 Sediment 0.33 3.89e+004 0 Persistence Time: 4.35e+003 hr
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