Try beta.chemspider
- 10 of 11 defined stereocentres
(2beta,3beta,5beta,9xi,22R,24S)-2,3,5,14,20,22,24-Heptahydroxycholest-7-en-6-one
O=C1\C=C3/C([C@]2(C[C@H](O)[C@H](O)C[C@@]12O)C)CC[C@]4([C@@]3(O)CC[C@@H]4[C@](O)(C)[C@H](O)C[C@H](O)C(C)C)C
InChI=1S/C27H44O8/c1-14(2)17(28)11-21(31)25(5,33)20-7-9-26(34)16-10-22(32)27(35)13-19(30)18(29)12-24(27,4)15(16)6-8-23(20,26)3/h10,14-15,17-21,28-31,33-35H,6-9,11-13H2,1-5H3/t15?,17-,18-,19+,20-,21+,23+,24+,25+,26+,27+/m0/s1
PXCOYCUFJMMDCP-SKAFPAFHSA-N
CSID:8360703, http://www.chemspider.com/Chemical-Structure.8360703.html (accessed 08:46, 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) = -0.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 653.26 (Adapted Stein & Brown method) Melting Pt (deg C): 284.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-019 (Modified Grain method) Subcooled liquid VP: 1.31E-016 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): 945.2 log Kow used: -0.12 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.47E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.217E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.12 (KowWin est) Log Kaw used: -10.848 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.728 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2332 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6584 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8596 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4088 Biowin6 (MITI Non-Linear Model): 0.0217 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2011 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): 1.75E-014 Pa (1.31E-016 mm Hg) Log Koa (Koawin est ): 10.728 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.72E+008 Octanol/air (Koa) model: 0.0131 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.512 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 169.2202 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.758 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 : 6.605E+004 Log Koc: 4.820 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 = 0.500 (BCF = 3.162) log Kow used: -0.12 (estimated) Volatilization from Water: Henry LC: 3.47E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.76E+009 hours (1.567E+008 days) Half-Life from Model Lake : 4.102E+010 hours (1.709E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.0662 1.43 1000 Water 58.9 4.32e+003 1000 Soil 41 8.64e+003 1000 Sediment 0.117 3.89e+004 0 Persistence Time: 958 hr
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