Try beta.chemspider
- 10 of 10 defined stereocentres
(3beta,4beta,5alpha,6alpha,25S)-3,4,6,26-Tetrahydroxyergosta-8(14),24(28)-dien-15-one
C[C@H](CCC(=C)[C@H](C)CO)[C@H]1CC(=O)C2=C3C[C@@H]([C@H]4[C@H]([C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O)O)O
InChI=1S/C28H44O5/c1-15(17(3)14-29)6-7-16(2)20-13-23(32)24-18-12-22(31)25-26(33)21(30)9-11-27(25,4)19(18)8-10-28(20,24)5/h16-17,19-22,25-26,29-31,33H,1,6-14H2,2-5H3/t16-,17-,19+,20-,21+,22+,25+,26+,27-,28-/m1/s1
ZQHSDLDNYVKIDE-OJTWWPIFSA-N
CSID:10208636, http://www.chemspider.com/Chemical-Structure.10208636.html (accessed 07:46, Apr 30, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.74 (Adapted Stein & Brown method) Melting Pt (deg C): 259.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.45E-017 (Modified Grain method) Subcooled liquid VP: 8.87E-015 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): 1.647 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 143.96 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 : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.017E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9861 Biowin2 (Non-Linear Model) : 0.2248 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5865 (weeks-months) Biowin4 (Primary Survey Model) : 3.5253 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4255 Biowin6 (MITI Non-Linear Model): 0.0251 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5614 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): 1.18E-012 Pa (8.87E-015 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.54E+006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 213.5002 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.601 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 8.593750 E-17 cm3/molecule-sec Half-Life = 0.133 Days (at 7E11 mol/cm3) Half-Life = 3.200 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 : 3.113E+004 Log Koc: 4.493 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 = 1.905 (BCF = 80.35) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 9.02E-018 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.394E+014 hours (5.807E+012 days) Half-Life from Model Lake : 1.52E+015 hours (6.335E+013 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.00904 0.874 1000 Water 13.3 900 1000 Soil 85.9 1.8e+003 1000 Sediment 0.727 8.1e+003 0 Persistence Time: 1.56e+003 hr
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