Try beta.chemspider
- 4 of 9 defined stereocentres
(8xi,9xi,14xi,20xi,22R,24xi)-17-Hydroxy-25-methyl-22,26-epoxy-21,24-cycloergosta-2,4,6-triene-1,26-dione
C[C@]12CCC3C(C1CC[C@@]2(C4CC5(C[C@H]4OC(=O)C5(C)C)C)O)C=CC6=CC=CC(=O)[C@]36C
InChI=1S/C29H38O4/c1-25(2)24(31)33-22-16-26(25,3)15-21(22)29(32)14-12-19-18-10-9-17-7-6-8-23(30)28(17,5)20(18)11-13-27(19,29)4/h6-10,18-22,32H,11-16H2,1-5H3/t18?,19?,20?,21?,22-,26?,27+,28+,29+/m1/s1
PUUBDLMPBUSJAL-GPGMWLRRSA-N
CSID:154955, http://www.chemspider.com/Chemical-Structure.154955.html (accessed 02:20, May 3, 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) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.57 (Adapted Stein & Brown method) Melting Pt (deg C): 237.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.11E-014 (Modified Grain method) Subcooled liquid VP: 4.17E-012 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): 0.1413 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00076211 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.854E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -9.481 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2056 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2605 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6371 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3847 Biowin6 (MITI Non-Linear Model): 0.0148 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3434 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): 5.56E-010 Pa (4.17E-012 mm Hg) Log Koa (Koawin est ): 14.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.4E+003 Octanol/air (Koa) model: 148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 241.1541 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.532 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.440000 E-17 cm3/molecule-sec Half-Life = 0.211 Days (at 7E11 mol/cm3) Half-Life = 5.056 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 : 5.334E+004 Log Koc: 4.727 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 = 3.384 (BCF = 2419) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 8.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.538E+008 hours (6.409E+006 days) Half-Life from Model Lake : 1.678E+009 hours (6.992E+007 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00613 0.879 1000 Water 3.39 4.32e+003 1000 Soil 65.3 8.64e+003 1000 Sediment 31.3 3.89e+004 0 Persistence Time: 6.56e+003 hr
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