Try beta.chemspider
- 9 of 9 defined stereocentres
(3beta,5beta,6alpha)-20-Oxopregnane-3,6,17-triyl triacetate
CC(=O)[C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)OC(=O)C)C)OC(=O)C
InChI=1S/C27H40O7/c1-15(28)27(34-18(4)31)12-9-22-20-14-24(33-17(3)30)23-13-19(32-16(2)29)7-10-25(23,5)21(20)8-11-26(22,27)6/h19-24H,7-14H2,1-6H3/t19-,20+,21-,22-,23-,24-,25+,26-,27-/m0/s1
CTHSOFYMWQMUQJ-KLZDTNLLSA-N
CSID:169176, http://www.chemspider.com/Chemical-Structure.169176.html (accessed 12:44, Apr 25, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.09 (Adapted Stein & Brown method) Melting Pt (deg C): 186.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.98E-009 (Modified Grain method) Subcooled liquid VP: 9.78E-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): 0.16 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.93E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.761E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -8.922 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.372 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4982 Biowin2 (Non-Linear Model) : 0.9457 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9077 (months ) Biowin4 (Primary Survey Model) : 3.3644 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8810 Biowin6 (MITI Non-Linear Model): 0.3469 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2438 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): 1.3E-005 Pa (9.78E-008 mm Hg) Log Koa (Koawin est ): 13.372 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.23 Octanol/air (Koa) model: 5.78 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.893 Mackay model : 0.948 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.3459 E-12 cm3/molecule-sec Half-Life = 0.303 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.921 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.508E+005 Log Koc: 5.178 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.558E-001 L/mol-sec Kb Half-Life at pH 8: 51.505 days Kb Half-Life at pH 7: 1.410 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.727 (BCF = 532.8) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 2.93E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.362E+007 hours (1.818E+006 days) Half-Life from Model Lake : 4.759E+008 hours (1.983E+007 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.00159 7.26 1000 Water 7.82 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 6.87 1.3e+004 0 Persistence Time: 3.05e+003 hr
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