- 13 of 13 defined stereocentres
(3beta,5alpha,6alpha,7beta,8alpha,9beta,20S,24S,28R)-3,6,7,28-Tetrahydroxystigmastan-15-one
C[C@@H](CC[C@H]([C@@H](C)O)C(C)C)[C@H]1CC(=O)[C@@H]2[C@@]1(CC[C@@H]3[C@@H]2[C@H]([C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI=1S/C29H50O5/c1-15(2)19(17(4)30)8-7-16(3)21-14-23(32)25-24-20(10-12-29(21,25)6)28(5)11-9-18(31)13-22(28)26(33)27(24)34/h15-22,24-27,30-31,33-34H,7-14H2,1-6H3/t16-,17+,18-,19-,20+,21+,22+,24-,25-,26+,27+,28+,29+/m0/s1
LRBORSRGSBLHKA-LZOAXQNASA-N
CSID:4586040, http://www.chemspider.com/Chemical-Structure.4586040.html (accessed 10:48, Apr 20, 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) = 3.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 583.20 (Adapted Stein & Brown method) Melting Pt (deg C): 251.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.11E-016 (Modified Grain method) Subcooled liquid VP: 3.23E-014 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): 1.056 log Kow used: 3.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 298.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.30E-012 atm-m3/mole Group Method: 5.87E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.621E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.47 (KowWin est) Log Kaw used: -9.664 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.134 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7935 Biowin2 (Non-Linear Model) : 0.0385 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3344 (weeks-months) Biowin4 (Primary Survey Model) : 3.3458 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3020 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1865 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): 4.31E-012 Pa (3.23E-014 mm Hg) Log Koa (Koawin est ): 13.134 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.97E+005 Octanol/air (Koa) model: 3.34 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 87.5086 E-12 cm3/molecule-sec Half-Life = 0.122 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.467 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 : 5.635E+004 Log Koc: 4.751 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 = 1.975 (BCF = 94.47) log Kow used: 3.47 (estimated) Volatilization from Water: Henry LC: 5.3E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.417E+008 hours (1.007E+007 days) Half-Life from Model Lake : 2.637E+009 hours (1.099E+008 days) Removal In Wastewater Treatment: Total removal: 12.37 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.19 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 0.106 2.93 1000 Water 17.1 900 1000 Soil 81.7 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.14e+003 hr
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