Try beta.chemspider
- 6 of 6 defined stereocentres
(16alpha)-21-Chloro-17-hydroxy-16-methylpregna-1,4,9(11)-triene-3,20-dione
ClCC(=O)[C@@]1(O)[C@@H](C[C@H]2[C@H]4/C(=C\C[C@]12C)[C@]/3(/C=C\C(=O)\C=C\3CC4)C)C
InChI=1S/C22H27ClO3/c1-13-10-18-16-5-4-14-11-15(24)6-8-20(14,2)17(16)7-9-21(18,3)22(13,26)19(25)12-23/h6-8,11,13,16,18,26H,4-5,9-10,12H2,1-3H3/t13-,16-,18+,20+,21+,22+/m1/s1
MBKAANDQMJJTRM-DGEXFFLYSA-N
CSID:9211321, http://www.chemspider.com/Chemical-Structure.9211321.html (accessed 00:46, May 3, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.08 (Adapted Stein & Brown method) Melting Pt (deg C): 198.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-011 (Modified Grain method) Subcooled liquid VP: 1.62E-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): 15.91 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.7656 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 : 2.31E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.534E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -7.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0805 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5162 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7015 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2278 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8336 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): 2.16E-007 Pa (1.62E-009 mm Hg) Log Koa (Koawin est ): 10.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 13.9 Octanol/air (Koa) model: 0.00733 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.37 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 145.3195 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.883 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.706249 E-17 cm3/molecule-sec Half-Life = 0.132 Days (at 7E11 mol/cm3) Half-Life = 3.159 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1217 Log Koc: 3.085 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 = 1.959 (BCF = 90.98) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 2.31E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.908E+005 hours (2.045E+004 days) Half-Life from Model Lake : 5.354E+006 hours (2.231E+005 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 0.012 1.13 1000 Water 7.49 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 0.709 3.89e+004 0 Persistence Time: 4.24e+003 hr
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