- 7 of 7 defined stereocentres
(3alpha,5alpha)-17-Oxoandrostan-3-yl hydrogen sulfate
C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O
InChI=1S/C19H30O5S/c1-18-9-7-13(24-25(21,22)23)11-12(18)3-4-14-15-5-6-17(20)19(15,2)10-8-16(14)18/h12-16H,3-11H2,1-2H3,(H,21,22,23)/t12-,13+,14-,15-,16-,18-,19-/m0/s1
ZMITXKRGXGRMKS-HLUDHZFRSA-N
CSID:140383, http://www.chemspider.com/Chemical-Structure.140383.html (accessed 05:19, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.67 (Adapted Stein & Brown method) Melting Pt (deg C): 209.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.47E-012 (Modified Grain method) Subcooled liquid VP: 3.13E-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): 1133 log Kow used: 0.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.92E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.493E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.72 (KowWin est) Log Kaw used: -9.105 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.825 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2101 Biowin2 (Non-Linear Model) : 0.0021 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9337 (months ) Biowin4 (Primary Survey Model) : 2.9841 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1034 Biowin6 (MITI Non-Linear Model): 0.0066 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2663 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): 4.17E-008 Pa (3.13E-010 mm Hg) Log Koa (Koawin est ): 9.825 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 71.9 Octanol/air (Koa) model: 0.00164 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.116 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.4258 E-12 cm3/molecule-sec Half-Life = 0.286 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.429 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4.587E+004 Log Koc: 4.661 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: 0.72 (estimated) Volatilization from Water: Henry LC: 1.92E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.87E+007 hours (2.446E+006 days) Half-Life from Model Lake : 6.403E+008 hours (2.668E+007 days) Removal In Wastewater Treatment: Total removal: 1.87 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.78 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 0.208 6.86 1000 Water 49.4 1.44e+003 1000 Soil 50.3 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 922 hr
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