- 5 of 5 defined stereocentres
4-(Phenylsulfanyl)androsta-1,4-diene-3,17-dione
C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C(C(=O)C=C[C@]34C)Sc5ccccc5
InChI=1S/C25H28O2S/c1-24-15-13-21(26)23(28-16-6-4-3-5-7-16)20(24)9-8-17-18-10-11-22(27)25(18,2)14-12-19(17)24/h3-7,13,15,17-19H,8-12,14H2,1-2H3/t17-,18-,19-,24+,25-/m0/s1
MMYLCMINTKNPSR-BKCLIDBKSA-N
CSID:165846, http://www.chemspider.com/Chemical-Structure.165846.html (accessed 08:18, Apr 20, 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) = 4.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 504.35 (Adapted Stein & Brown method) Melting Pt (deg C): 214.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.04E-010 (Modified Grain method) Subcooled liquid VP: 2.13E-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): 0.6432 log Kow used: 4.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12816 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 : 1.23E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.638E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.36 (KowWin est) Log Kaw used: -8.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.659 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3345 Biowin2 (Non-Linear Model) : 0.0059 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8845 (months ) Biowin4 (Primary Survey Model) : 2.9349 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1250 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7830 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): 2.84E-006 Pa (2.13E-008 mm Hg) Log Koa (Koawin est ): 12.659 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.06 Octanol/air (Koa) model: 1.12 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.974 Mackay model : 0.988 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 89.4686 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.435 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): 0.981 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.863E+005 Log Koc: 5.270 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 = 2.657 (BCF = 454.4) log Kow used: 4.36 (estimated) Volatilization from Water: Henry LC: 1.23E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.431E+006 hours (3.93E+005 days) Half-Life from Model Lake : 1.029E+008 hours (4.287E+006 days) Removal In Wastewater Treatment: Total removal: 48.51 percent Total biodegradation: 0.46 percent Total sludge adsorption: 48.05 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 0.0209 2.52 1000 Water 9.36 1.44e+003 1000 Soil 84 2.88e+003 1000 Sediment 6.66 1.3e+004 0 Persistence Time: 2.47e+003 hr
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