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- 8 of 8 defined stereocentres
(3beta)-3-Hydroxycholesta-5,24-dien-23-one
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InChI=1S/C27H42O2/c1-17(2)14-21(29)15-18(3)23-8-9-24-22-7-6-19-16-20(28)10-12-26(19,4)25(22)11-13-27(23,24)5/h6,14,18,20,22-25,28H,7-13,15-16H2,1-5H3/t18-,20+,22+,23-,24+,25+,26+,27-/m1/s1
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CSID:8986222, http://www.chemspider.com/Chemical-Structure.8986222.html (accessed 03:10, May 13, 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) = 6.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 462.83 (Adapted Stein & Brown method) Melting Pt (deg C): 185.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.3E-011 (Modified Grain method) Subcooled liquid VP: 2.5E-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): 0.01314 log Kow used: 6.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03582 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 : 3.53E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.116E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.89 (KowWin est) Log Kaw used: -5.841 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3555 Biowin2 (Non-Linear Model) : 0.0043 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0315 (months ) Biowin4 (Primary Survey Model) : 3.0730 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1735 Biowin6 (MITI Non-Linear Model): 0.0098 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5391 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): 3.33E-007 Pa (2.5E-009 mm Hg) Log Koa (Koawin est ): 12.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9 Octanol/air (Koa) model: 1.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 208.0638 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.617 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 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 : 1.297E+005 Log Koc: 5.113 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 = 4.607 (BCF = 4.046e+004) log Kow used: 6.89 (estimated) Volatilization from Water: Henry LC: 3.53E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.312E+004 hours (1380 days) Half-Life from Model Lake : 3.614E+005 hours (1.506E+004 days) Removal In Wastewater Treatment: Total removal: 93.79 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.01 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 0.0075 0.742 1000 Water 1.62 1.44e+003 1000 Soil 31.2 2.88e+003 1000 Sediment 67.2 1.3e+004 0 Persistence Time: 4.56e+003 hr
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