Try beta.chemspider
- 5 of 7 defined stereocentres
(8xi,11beta,14xi,17alpha)-17-(Ethylsulfanyl)-9-fluoro-17-[(2-fluoroethyl)sulfanyl]-11-hydroxyandrosta-1,4-dien-3-one
FCCS[C@]3(SCC)[C@]2(C[C@H](O)[C@]4(F)[C@@]/1(\C(=C/C(=O)\C=C\1)CCC4C2CC3)C)C
InChI=1S/C23H32F2O2S2/c1-4-28-22(29-12-11-24)10-8-17-18-6-5-15-13-16(26)7-9-20(15,2)23(18,25)19(27)14-21(17,22)3/h7,9,13,17-19,27H,4-6,8,10-12,14H2,1-3H3/t17?,18?,19-,20-,21-,22-,23-/m0/s1
JTJCHHROIYDRDK-MOEYABLESA-N
CSID:8518780, http://www.chemspider.com/Chemical-Structure.8518780.html (accessed 01:47, Apr 27, 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) = 5.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 491.14 (Adapted Stein & Brown method) Melting Pt (deg C): 208.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-012 (Modified Grain method) Subcooled liquid VP: 3.48E-010 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): 0.03749 log Kow used: 5.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040054 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 : 1.31E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.121E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.44 (KowWin est) Log Kaw used: -10.271 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0333 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5100 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7026 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2834 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6230 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): 4.64E-008 Pa (3.48E-010 mm Hg) Log Koa (Koawin est ): 15.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.7 Octanol/air (Koa) model: 1.26E+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 = 76.9548 E-12 cm3/molecule-sec Half-Life = 0.139 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.668 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 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 : 1.354E+005 Log Koc: 5.132 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 = 3.489 (BCF = 3082) log Kow used: 5.44 (estimated) Volatilization from Water: Henry LC: 1.31E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.403E+008 hours (3.918E+007 days) Half-Life from Model Lake : 1.026E+010 hours (4.274E+008 days) Removal In Wastewater Treatment: Total removal: 87.48 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.74 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 0.00425 2.88 1000 Water 2.28 4.32e+003 1000 Soil 69.7 8.64e+003 1000 Sediment 28 3.89e+004 0 Persistence Time: 9.65e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight