Try beta.chemspider
- 11 of 11 defined stereocentres
(3beta,5alpha,6alpha,24S)-3,6,8,24-Tetrahydroxycholestan-15-one
C[C@H](CC[C@@H](C(C)C)O)[C@H]1CC(=O)[C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)O)C
InChI=1S/C27H46O5/c1-15(2)20(29)7-6-16(3)18-13-21(30)24-26(18,5)11-9-23-25(4)10-8-17(28)12-19(25)22(31)14-27(23,24)32/h15-20,22-24,28-29,31-32H,6-14H2,1-5H3/t16-,17+,18-,19-,20+,22+,23-,24-,25+,26-,27+/m1/s1
HRUJIYHHMYANHN-RLSMRNFZSA-N
CSID:10208634, http://www.chemspider.com/Chemical-Structure.10208634.html (accessed 23:05, Apr 26, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.81 (Adapted Stein & Brown method) Melting Pt (deg C): 240.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-015 (Modified Grain method) Subcooled liquid VP: 2.14E-013 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): 8.856 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2797.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-012 atm-m3/mole Group Method: 1.31E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.763E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.60 (KowWin est) Log Kaw used: -9.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.510 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4642 Biowin2 (Non-Linear Model) : 0.0035 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0243 (months ) Biowin4 (Primary Survey Model) : 3.1033 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3370 Biowin6 (MITI Non-Linear Model): 0.0197 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6070 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): 2.85E-011 Pa (2.14E-013 mm Hg) Log Koa (Koawin est ): 12.510 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E+005 Octanol/air (Koa) model: 0.794 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 78.7851 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.629 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 : 1.693E+004 Log Koc: 4.229 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 = 1.303 (BCF = 20.1) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 3.01E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.129E+008 hours (1.721E+007 days) Half-Life from Model Lake : 4.505E+009 hours (1.877E+008 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.0873 3.26 1000 Water 18.3 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 0.191 1.3e+004 0 Persistence Time: 1.51e+003 hr
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