- 7 of 7 defined stereocentres
(3beta)-3,17,21-Trihydroxypregn-5-en-20-one
C[C@]12CC[C@@H](CC1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O
InChI=1S/C21H32O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h3,14-17,22-23,25H,4-12H2,1-2H3/t14-,15+,16-,17-,19-,20-,21-/m0/s1
JNHJGXQUDOYJAK-IYRCEVNGSA-N
CSID:167253, http://www.chemspider.com/Chemical-Structure.167253.html (accessed 13:59, Mar 19, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 471.41 (Adapted Stein & Brown method) Melting Pt (deg C): 199.24 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.43E-012 (Modified Grain method) Subcooled liquid VP: 1.67E-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): 8.28 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.01 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.84E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.346E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -1.935 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.315 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3541 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0902 (months ) Biowin4 (Primary Survey Model) : 3.1213 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5823 Biowin6 (MITI Non-Linear Model): 0.1645 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3020 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): 2.23E-008 Pa (1.67E-010 mm Hg) Log Koa (Koawin est ): 5.315 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 135 Octanol/air (Koa) model: 5.07E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 4.06E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.6312 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 389 Log Koc: 2.590 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 = 1.900 (BCF = 79.36) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 0.000284 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.753 hours Half-Life from Model Lake : 219.3 hours (9.137 days) Removal In Wastewater Treatment: Total removal: 20.58 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.83 percent Total to Air: 10.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.076 1.35 1000 Water 9.3 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.591 1.3e+004 0 Persistence Time: 1.33e+003 hr
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