Try beta.chemspider
- 8 of 10 defined stereocentres
(2beta,3beta,5beta,17xi,22R,24xi)-2,3,14,22-Tetrahydroxyergosta-7,20-dien-6-one
O=C1\C=C3/[C@@H]([C@]2(C[C@H](O)[C@H](O)C[C@@H]12)C)CC[C@]4(C)C(C(=C)\[C@H](O)CC(C)C(C)C)CC[C@@]34O
InChI=1S/C28H44O5/c1-15(2)16(3)11-22(29)17(4)18-8-10-28(33)20-12-23(30)21-13-24(31)25(32)14-26(21,5)19(20)7-9-27(18,28)6/h12,15-16,18-19,21-22,24-25,29,31-33H,4,7-11,13-14H2,1-3,5-6H3/t16?,18?,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1
RHWDQPXMKCQCKR-HLFXULNHSA-N
CSID:9480700, http://www.chemspider.com/Chemical-Structure.9480700.html (accessed 16:29, May 23, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.27 (Adapted Stein & Brown method) Melting Pt (deg C): 245.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.59E-016 (Modified Grain method) Subcooled liquid VP: 8.81E-014 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): 0.5727 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 215.6 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 : 1.94E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.800E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -10.101 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.021 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4595 Biowin2 (Non-Linear Model) : 0.0030 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0022 (months ) Biowin4 (Primary Survey Model) : 3.0889 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2443 Biowin6 (MITI Non-Linear Model): 0.0095 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7730 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): 1.17E-011 Pa (8.81E-014 mm Hg) Log Koa (Koawin est ): 14.021 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.55E+005 Octanol/air (Koa) model: 25.8 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 = 186.0701 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.690 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.337500 E-17 cm3/molecule-sec Half-Life = 0.490 Days (at 7E11 mol/cm3) Half-Life = 11.766 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 : 2.82E+004 Log Koc: 4.450 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 = 2.319 (BCF = 208.2) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.94E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.477E+008 hours (2.699E+007 days) Half-Life from Model Lake : 7.066E+009 hours (2.944E+008 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.0324 1.23 1000 Water 13.2 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 3.26 1.3e+004 0 Persistence Time: 1.71e+003 hr
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