Try beta.chemspider
- 11 of 11 defined stereocentres
(3beta,5alpha,6beta,15beta)-3,5,6,15-Tetrahydroxycholestan-18-yl acetate
C[C@H](CCCC(C)C)[C@H]1C[C@H]([C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(CC[C@@H](C4)O)C)O)O)COC(=O)C)O
InChI=1S/C29H50O6/c1-17(2)7-6-8-18(3)23-14-24(32)26-21-13-25(33)29(34)15-20(31)9-11-27(29,5)22(21)10-12-28(23,26)16-35-19(4)30/h17-18,20-26,31-34H,6-16H2,1-5H3/t18-,20+,21-,22+,23-,24-,25-,26-,27-,28+,29+/m1/s1
JHOOMRTVCYMNBF-HMPQKCPASA-N
CSID:8776653, http://www.chemspider.com/Chemical-Structure.8776653.html (accessed 09:09, Jun 5, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 579.09 (Adapted Stein & Brown method) Melting Pt (deg C): 249.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.61E-016 (Modified Grain method) Subcooled liquid VP: 4.44E-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): 0.2037 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 85.566 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-011 atm-m3/mole Group Method: 5.73E-023 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 5.145E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -9.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6106 Biowin2 (Non-Linear Model) : 0.1477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0897 (months ) Biowin4 (Primary Survey Model) : 3.2910 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5939 Biowin6 (MITI Non-Linear Model): 0.0609 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7860 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): 5.92E-012 Pa (4.44E-014 mm Hg) Log Koa (Koawin est ): 13.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.07E+005 Octanol/air (Koa) model: 4.98 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 85.4294 E-12 cm3/molecule-sec Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.502 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 : 9.36E+004 Log Koc: 4.971 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec Kb Half-Life at pH 8: 200.716 days Kb Half-Life at pH 7: 5.495 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.528 (BCF = 337.1) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 1.87E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.964E+007 hours (2.902E+006 days) Half-Life from Model Lake : 7.597E+008 hours (3.165E+007 days) Removal In Wastewater Treatment: Total removal: 39.41 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.0668 3 1000 Water 12.1 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 5.77 1.3e+004 0 Persistence Time: 1.84e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight