- Double-bond stereo
- 11 of 11 defined stereocentres
(5alpha,6beta,11alpha,22E)-5,6,11-Trihydroxyergosta-2,22-dien-1-one
C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3[C@H]2C[C@H]([C@@]4([C@@]3(C(=O)C=CC4)C)O)O)O)C
InChI=1S/C28H44O4/c1-16(2)17(3)9-10-18(4)20-11-12-21-19-14-24(31)28(32)13-7-8-23(30)27(28,6)25(19)22(29)15-26(20,21)5/h7-10,16-22,24-25,29,31-32H,11-15H2,1-6H3/b10-9+/t17-,18+,19-,20+,21-,22+,24+,25+,26+,27+,28-/m0/s1
ITMUZJMPSMWNMS-VXFXNZRHSA-N
CSID:20565037, http://www.chemspider.com/Chemical-Structure.20565037.html (accessed 10:28, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.81 (Adapted Stein & Brown method) Melting Pt (deg C): 229.33 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.03E-015 (Modified Grain method) Subcooled liquid VP: 1.26E-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): 0.2726 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.0696 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 : 4.50E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.723E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -8.735 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.155 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3084 Biowin2 (Non-Linear Model) : 0.0012 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8776 (months ) Biowin4 (Primary Survey Model) : 2.9826 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0806 Biowin6 (MITI Non-Linear Model): 0.0026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9254 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): 1.68E-010 Pa (1.26E-012 mm Hg) Log Koa (Koawin est ): 13.155 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+004 Octanol/air (Koa) model: 3.51 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 185.9760 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 193.5760 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.690 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.663 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 14.137500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 21.137501 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.945 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.301 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 1.762E+004 Log Koc: 4.246 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 = 2.700 (BCF = 501.6) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 4.5E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.744E+007 hours (1.143E+006 days) Half-Life from Model Lake : 2.993E+008 hours (1.247E+007 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 0.0204 0.807 1000 Water 12 1.44e+003 1000 Soil 78.2 2.88e+003 1000 Sediment 9.82 1.3e+004 0 Persistence Time: 1.82e+003 hr
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