- 7 of 7 defined stereocentres
(3beta,5alpha)-3-Hydroxycholest-8(14)-en-15-one
C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O
InChI=1S/C27H44O2/c1-17(2)7-6-8-18(3)23-16-24(29)25-21-10-9-19-15-20(28)11-13-26(19,4)22(21)12-14-27(23,25)5/h17-20,22-23,28H,6-16H2,1-5H3/t18-,19+,20+,22+,23-,26+,27-/m1/s1
LINVVMHRTUSXHL-GGVPDPBRSA-N
CSID:8222130, http://www.chemspider.com/Chemical-Structure.8222130.html (accessed 12:30, Apr 18, 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) = 7.11 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.86 (Adapted Stein & Brown method) Melting Pt (deg C): 195.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.85E-011 (Modified Grain method) Subcooled liquid VP: 1.77E-009 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): 0.008365 log Kow used: 7.11 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.016273 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.02E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.796E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.11 (KowWin est) Log Kaw used: -5.784 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.894 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3545 Biowin2 (Non-Linear Model) : 0.0042 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0270 (months ) Biowin4 (Primary Survey Model) : 3.0700 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1909 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5454 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): 2.36E-007 Pa (1.77E-009 mm Hg) Log Koa (Koawin est ): 12.894 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.7 Octanol/air (Koa) model: 1.92 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 143.8588 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.892 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 Hrs Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.324E+005 Log Koc: 5.122 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 = 4.663 (BCF = 4.604e+004) log Kow used: 7.11 (estimated) Volatilization from Water: Henry LC: 4.02E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.915E+004 hours (1215 days) Half-Life from Model Lake : 3.182E+005 hours (1.326E+004 days) Removal In Wastewater Treatment: Total removal: 93.89 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.11 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 0.0117 1.21 1000 Water 1.52 1.44e+003 1000 Soil 31.1 2.88e+003 1000 Sediment 67.4 1.3e+004 0 Persistence Time: 4.65e+003 hr
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