Try beta.chemspider
- 8 of 8 defined stereocentres
(11beta,20R)-11,17,20,21-Tetrahydroxy-18,20-epoxypregn-4-en-3-one
O=C5\C=C2/[C@]([C@H]1[C@@H](O)C[C@@]43[C@H]([C@@H]1CC2)CC[C@]4(O)[C@](O)(OC3)CO)(C)CC5
InChI=1S/C21H30O6/c1-18-6-4-13(23)8-12(18)2-3-14-15-5-7-20(25)19(15,9-16(24)17(14)18)11-27-21(20,26)10-22/h8,14-17,22,24-26H,2-7,9-11H2,1H3/t14-,15-,16-,17+,18-,19+,20+,21+/m0/s1
TZHBCIMMSKGBFX-PWAYDTSZSA-N
CSID:9276064, http://www.chemspider.com/Chemical-Structure.9276064.html (accessed 02:23, May 2, 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) = 1.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 526.35 (Adapted Stein & Brown method) Melting Pt (deg C): 224.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.87E-014 (Modified Grain method) Subcooled liquid VP: 2.6E-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): 348.2 log Kow used: 1.26 (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: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.674E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.26 (KowWin est) Log Kaw used: -14.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.475 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1914 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8031 (months ) Biowin4 (Primary Survey Model) : 2.9149 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5618 Biowin6 (MITI Non-Linear Model): 0.0982 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8139 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): 3.47E-010 Pa (2.6E-012 mm Hg) Log Koa (Koawin est ): 15.475 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.65E+003 Octanol/air (Koa) model: 733 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 = 127.6822 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.005 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 : 67.49 Log Koc: 1.829 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 = 0.271 (BCF = 1.866) log Kow used: 1.26 (estimated) Volatilization from Water: Henry LC: 1.49E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.644E+012 hours (3.185E+011 days) Half-Life from Model Lake : 8.339E+013 hours (3.475E+012 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.000746 1.86 1000 Water 39.4 1.44e+003 1000 Soil 60.5 2.88e+003 1000 Sediment 0.0907 1.3e+004 0 Persistence Time: 1.37e+003 hr
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