Try beta.chemspider
- 7 of 7 defined stereocentres
(11beta,17alpha)-4-Chloro-11-hydroxy-17-methylandrosta-1,4-dien-3-one
C[C@@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=C(C(=O)C=C[C@]34C)Cl)O)C
InChI=1S/C20H27ClO2/c1-11-4-6-13-12-5-7-14-18(21)15(22)8-9-19(14,2)17(12)16(23)10-20(11,13)3/h8-9,11-13,16-17,23H,4-7,10H2,1-3H3/t11-,12+,13+,16+,17-,19+,20-/m1/s1
VIAIGQVJWRBFJB-LLRJTIAOSA-N
CSID:111215, http://www.chemspider.com/Chemical-Structure.111215.html (accessed 00:46, Apr 25, 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) = 3.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.19 (Adapted Stein & Brown method) Melting Pt (deg C): 166.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.13E-009 (Modified Grain method) Subcooled liquid VP: 6.18E-008 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): 10.18 log Kow used: 3.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9115 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 : 1.58E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.220E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.96 (KowWin est) Log Kaw used: -7.190 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.150 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2744 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9992 (months ) Biowin4 (Primary Survey Model) : 3.0643 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3055 Biowin6 (MITI Non-Linear Model): 0.0110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8947 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): 8.24E-006 Pa (6.18E-008 mm Hg) Log Koa (Koawin est ): 11.150 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.364 Octanol/air (Koa) model: 0.0347 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.929 Mackay model : 0.967 Octanol/air (Koa) model: 0.735 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.4721 E-12 cm3/molecule-sec Half-Life = 0.225 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.704 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.337663 E-17 cm3/molecule-sec Half-Life = 3.394 Days (at 7E11 mol/cm3) Half-Life = 81.454 Hrs Fraction sorbed to airborne particulates (phi): 0.948 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3911 Log Koc: 3.592 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 = 2.352 (BCF = 225.1) log Kow used: 3.96 (estimated) Volatilization from Water: Henry LC: 1.58E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.781E+005 hours (2.826E+004 days) Half-Life from Model Lake : 7.398E+006 hours (3.082E+005 days) Removal In Wastewater Treatment: Total removal: 28.27 percent Total biodegradation: 0.31 percent Total sludge adsorption: 27.96 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 0.0574 5.07 1000 Water 10.6 1.44e+003 1000 Soil 86.4 2.88e+003 1000 Sediment 2.89 1.3e+004 0 Persistence Time: 2.21e+003 hr
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