- Double-bond stereo
- 9 of 9 defined stereocentres
(3beta,5alpha,22E)-3,5,9,14-Tetrahydroxyergosta-7,22-dien-6-one
O=C1\C=C3/[C@@](O)([C@]2(CC[C@H](O)C[C@]12O)C)CC[C@]4([C@@]3(O)CC[C@@H]4[C@@H](/C=C/[C@H](C)C(C)C)C)C
InChI=1S/C28H44O5/c1-17(2)18(3)7-8-19(4)21-10-12-26(31)22-15-23(30)28(33)16-20(29)9-11-25(28,6)27(22,32)14-13-24(21,26)5/h7-8,15,17-21,29,31-33H,9-14,16H2,1-6H3/b8-7+/t18-,19+,20-,21+,24+,25+,26+,27+,28-/m0/s1
RLODFSODJNFIMP-STGSRIEASA-N
CSID:8751342, http://www.chemspider.com/Chemical-Structure.8751342.html (accessed 12:20, Mar 30, 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) = 4.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.16 (Adapted Stein & Brown method) Melting Pt (deg C): 239.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-015 (Modified Grain method) Subcooled liquid VP: 2.25E-013 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): 0.1232 log Kow used: 4.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.428 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 : 8.29E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.264E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.70 (KowWin est) Log Kaw used: -6.470 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.170 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2259 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.2581 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5231 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0094 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.0509 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): 3E-011 Pa (2.25E-013 mm Hg) Log Koa (Koawin est ): 11.170 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+005 Octanol/air (Koa) model: 0.0363 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.744 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 172.6987 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 180.2987 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.743 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.712 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.175000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.088 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.363 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 : 2.503E+004 Log Koc: 4.398 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 = 2.920 (BCF = 832.1) log Kow used: 4.70 (estimated) Volatilization from Water: Henry LC: 8.29E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.516E+005 hours (6316 days) Half-Life from Model Lake : 1.654E+006 hours (6.891E+004 days) Removal In Wastewater Treatment: Total removal: 65.98 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.39 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 0.00767 0.868 1000 Water 5.19 4.32e+003 1000 Soil 82.1 8.64e+003 1000 Sediment 12.7 3.89e+004 0 Persistence Time: 5.19e+003 hr
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