Try beta.chemspider
- 6 of 7 defined stereocentres
(8xi,16alpha)-6-Chloro-17-hydroxy-16-methylpregna-4,6-diene-3,20-dione
O=C4\C=C3\C(\Cl)=C/C1[C@H](CC[C@@]2([C@@](O)(C(=O)C)[C@@H](C[C@@H]12)C)C)[C@@]3(C)CC4
InChI=1S/C22H29ClO3/c1-12-9-17-15-11-19(23)18-10-14(25)5-7-20(18,3)16(15)6-8-21(17,4)22(12,26)13(2)24/h10-12,15-17,26H,5-9H2,1-4H3/t12-,15?,16+,17+,20-,21+,22+/m1/s1
GQBSINXSPAZDSK-FUIOUKHSSA-N
CSID:8175213, http://www.chemspider.com/Chemical-Structure.8175213.html (accessed 21:44, Jun 15, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.52 (Adapted Stein & Brown method) Melting Pt (deg C): 189.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-010 (Modified Grain method) Subcooled liquid VP: 5.87E-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): 8.182 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0847 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 : 6.93E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.728E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -6.548 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0814 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5117 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6986 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1926 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8726 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): 7.83E-007 Pa (5.87E-009 mm Hg) Log Koa (Koawin est ): 10.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83 Octanol/air (Koa) model: 0.00522 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.993 Mackay model : 0.997 Octanol/air (Koa) model: 0.295 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.7678 E-12 cm3/molecule-sec Half-Life = 0.145 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.740 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.752895 E-17 cm3/molecule-sec Half-Life = 1.522 Days (at 7E11 mol/cm3) Half-Life = 36.531 Hrs Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1041 Log Koc: 3.018 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 = 2.208 (BCF = 161.5) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 6.93E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.64E+005 hours (6834 days) Half-Life from Model Lake : 1.79E+006 hours (7.456E+004 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.027 3.18 1000 Water 6.41 4.32e+003 1000 Soil 92 8.64e+003 1000 Sediment 1.52 3.89e+004 0 Persistence Time: 4.75e+003 hr
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