- 7 of 7 defined stereocentres
(11β)-11-Hydroxy-3,20-dioxo-21-sulfanylpregn-4-en-17-yl butyrate
O=C4\C=C2/[C@]([C@H]1[C@@H](O)C[C@@]3([C@@](OC(=O)CCC)(C(=O)CS)CC[C@H]3[C@@H]1CC2)C)(C)CC4 CopyCopied
InChI=1S/C25H36O5S/c1-4-5-21(29)30-25(20(28)14-31)11-9-18-17-7-6-15-12-16(26)8-10-23(15,2)22(17)19(27)13-24(18,25)3/h12,17-19,22,27,31H,4-11,13-14H2,1-3H3/t17-,18-,19-,22+,23-,24-,25-/m0/s1 CopyCopied
HOAKOHHSHOCDLI-TUFAYURCSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(11b)-11-Hydroxy-21-mercapto-3,20-dioxopregn-4-en-17-yl Butyrate
11b,17-Dihydroxy-21-mercaptopregn-4-en-3,20-dione 17-Butyrate
120815-74-9 [RN]
Butixocort
Butixocort [INN]
Tixocortol 17-Butyrate
11 β,17-Dihydroxy-21-mercaptopregn-4-ene-3,20-dione 17-butyrate.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.21 (Adapted Stein & Brown method) Melting Pt (deg C): 230.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-014 (Modified Grain method) Subcooled liquid VP: 1.16E-011 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): 3.725 log Kow used: 3.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.0968 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiols(mercaptans) Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.50E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.125E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.06 (KowWin est) Log Kaw used: -12.991 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3287 Biowin2 (Non-Linear Model) : 0.0142 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8266 (months ) Biowin4 (Primary Survey Model) : 3.0541 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6642 Biowin6 (MITI Non-Linear Model): 0.1682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5623 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): 1.55E-009 Pa (1.16E-011 mm Hg) Log Koa (Koawin est ): 16.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+003 Octanol/air (Koa) model: 2.76E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.2126 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.849 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 Hrs Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1192 Log Koc: 3.076 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.951E-002 L/mol-sec Kb Half-Life at pH 8: 162.025 days Kb Half-Life at pH 7: 4.436 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.654 (BCF = 45.08) log Kow used: 3.06 (estimated) Volatilization from Water: Henry LC: 2.5E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.96E+011 hours (2.067E+010 days) Half-Life from Model Lake : 5.411E+012 hours (2.255E+011 days) Removal In Wastewater Treatment: Total removal: 6.23 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.11 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 0.00142 1.59 1000 Water 10.6 1.44e+003 1000 Soil 89.1 2.88e+003 1000 Sediment 0.306 1.3e+004 0 Persistence Time: 2.65e+003 hr
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