Try beta.chemspider
- 13 of 13 defined stereocentres
(5beta,6beta,11alpha,22R,23R)-11-Hydroxy-23-[(2R)-3-methyl-2-butanyl]-5,6-epoxy-22,24-cyclochol-2-en-1-one
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(C(=O)C=CC5)C)O4)O)C)[C@H]6C[C@@H]6[C@H](C)C(C)C
InChI=1S/C29H44O3/c1-15(2)16(3)18-12-19(18)17(4)21-9-10-22-20-13-25-29(32-25)11-7-8-24(31)28(29,6)26(20)23(30)14-27(21,22)5/h7-8,15-23,25-26,30H,9-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22+,23-,25-,26-,27-,28-,29-/m1/s1
DIFOUKUUJYKBGM-SJMFGSDUSA-N
CSID:10286603, http://www.chemspider.com/Chemical-Structure.10286603.html (accessed 23:29, May 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 486.41 (Adapted Stein & Brown method) Melting Pt (deg C): 206.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.83E-012 (Modified Grain method) Subcooled liquid VP: 4.84E-010 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): 0.04013 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018152 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.75E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.424E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -8.949 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.969 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1958 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7178 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8491 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0349 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2095 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): 6.45E-008 Pa (4.84E-010 mm Hg) Log Koa (Koawin est ): 14.969 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 46.5 Octanol/air (Koa) model: 229 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.5686 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.289 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 : 3.974E+004 Log Koc: 4.599 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.118E-002 L/mol-sec Ka Half-Life at pH 7: 10.368 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.933 (BCF = 8572) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 2.75E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.469E+007 hours (1.862E+006 days) Half-Life from Model Lake : 4.876E+008 hours (2.031E+007 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.47 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 0.00932 2.33 1000 Water 1.48 4.32e+003 1000 Soil 50.1 8.64e+003 1000 Sediment 48.4 3.89e+004 0 Persistence Time: 9.59e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight