- 6 of 6 defined stereocentres
3,20-Dioxopregn-4-en-21-yl hydrogen sulfate
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CCC4=CC(=O)CC[C@]34C
InChI=1S/C21H30O6S/c1-20-9-7-14(22)11-13(20)3-4-15-16-5-6-18(19(23)12-27-28(24,25)26)21(16,2)10-8-17(15)20/h11,15-18H,3-10,12H2,1-2H3,(H,24,25,26)/t15-,16-,17-,18+,20-,21-/m0/s1
PFWWYTIRUGAMOH-YFWFAHHUSA-N
CSID:140342, http://www.chemspider.com/Chemical-Structure.140342.html (accessed 22:42, Mar 28, 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) = -0.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.43 (Adapted Stein & Brown method) Melting Pt (deg C): 232.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.41E-014 (Modified Grain method) Subcooled liquid VP: 9.25E-012 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): 3513 log Kow used: -0.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.8791e+005 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 : 5.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.319E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.15 (KowWin est) Log Kaw used: -11.683 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.533 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1979 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8228 (months ) Biowin4 (Primary Survey Model) : 2.9041 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1255 Biowin6 (MITI Non-Linear Model): 0.0068 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6251 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): 1.23E-009 Pa (9.25E-012 mm Hg) Log Koa (Koawin est ): 11.533 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.43E+003 Octanol/air (Koa) model: 0.0838 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.87 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 104.6161 E-12 cm3/molecule-sec Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.227 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 : 1.458E+004 Log Koc: 4.164 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 = 0.500 (BCF = 3.162) log Kow used: -0.15 (estimated) Volatilization from Water: Henry LC: 5.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.34E+010 hours (9.749E+008 days) Half-Life from Model Lake : 2.553E+011 hours (1.064E+010 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0513 2.23 1000 Water 51.3 1.44e+003 1000 Soil 48.5 2.88e+003 1000 Sediment 0.1 1.3e+004 0 Persistence Time: 960 hr
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