Try beta.chemspider
- 5 of 7 defined stereocentres
3,25-Dihydroxycholest-8(14)-en-15-one
C[C@H](CCCC(C)(C)O)[C@H]1CC(=O)C2=C3CCC4CC(CC[C@@]4([C@H]3CC[C@]12C)C)O
InChI=1S/C27H44O3/c1-17(7-6-12-25(2,3)30)22-16-23(29)24-20-9-8-18-15-19(28)10-13-26(18,4)21(20)11-14-27(22,24)5/h17-19,21-22,28,30H,6-16H2,1-5H3/t17-,18?,19?,21+,22-,26+,27-/m1/s1
DXYFRJNQUITWCN-FWPLKAOISA-N
CSID:19982158, http://www.chemspider.com/Chemical-Structure.19982158.html (accessed 10:43, 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) = 6.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 497.55 (Adapted Stein & Brown method) Melting Pt (deg C): 211.45 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.5E-013 (Modified Grain method) Subcooled liquid VP: 7.19E-011 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): 0.01774 log Kow used: 6.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.6038 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 : 1.47E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.318E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.01 (KowWin est) Log Kaw used: -7.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.231 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1630 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7796 (months ) Biowin4 (Primary Survey Model) : 2.8935 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2616 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7138 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): 9.59E-009 Pa (7.19E-011 mm Hg) Log Koa (Koawin est ): 13.231 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 313 Octanol/air (Koa) model: 4.18 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 = 145.2641 E-12 cm3/molecule-sec Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.884 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5717 Log Koc: 3.757 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 = 3.929 (BCF = 8484) log Kow used: 6.01 (estimated) Volatilization from Water: Henry LC: 1.47E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.13E+005 hours (3.387E+004 days) Half-Life from Model Lake : 8.869E+006 hours (3.695E+005 days) Removal In Wastewater Treatment: Total removal: 92.20 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.43 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 0.0141 1.2 1000 Water 2.96 1.44e+003 1000 Soil 37.7 2.88e+003 1000 Sediment 59.3 1.3e+004 0 Persistence Time: 3.83e+003 hr
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