- 12 of 12 defined stereocentres
(5alpha,6alpha,7alpha,12alpha,22S)-5,12,17-Trihydroxy-6,7:22,26-diepoxyergost-24-ene-1,26-dione
CC1=C(C(=O)O[C@@H](C1)[C@@H](C)[C@]2(CC[C@@H]3[C@@]2([C@H](C[C@H]4[C@H]3[C@H]5[C@H](O5)[C@@]6([C@@]4(C(=O)CCC6)C)O)O)C)O)C
InChI=1S/C28H40O7/c1-13-11-18(34-24(31)14(13)2)15(3)27(32)10-8-16-21-17(12-20(30)25(16,27)4)26(5)19(29)7-6-9-28(26,33)23-22(21)35-23/h15-18,20-23,30,32-33H,6-12H2,1-5H3/t15-,16+,17+,18+,20+,21+,22+,23+,25-,26+,27+,28+/m1/s1
XWBFXVWMDFGPAG-HGCJDKBFSA-N
CSID:150199, http://www.chemspider.com/Chemical-Structure.150199.html (accessed 01:45, Apr 19, 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) = 1.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.35 (Adapted Stein & Brown method) Melting Pt (deg C): 269.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-018 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 67.46 log Kow used: 1.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10641 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Methacrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.22E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.212E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.29 (KowWin est) Log Kaw used: -14.671 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.961 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2284 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5399 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8555 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3296 Biowin6 (MITI Non-Linear Model): 0.0063 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9730 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): 2.17E-013 Pa (1.63E-015 mm Hg) Log Koa (Koawin est ): 15.961 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.38E+007 Octanol/air (Koa) model: 2.24E+003 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 = 98.8923 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.298 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 48.059372 E-17 cm3/molecule-sec Half-Life = 0.024 Days (at 7E11 mol/cm3) Half-Life = 34.337 Min 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 : 276 Log Koc: 2.441 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 = 0.291 (BCF = 1.953) log Kow used: 1.29 (estimated) Volatilization from Water: Henry LC: 5.22E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.479E+013 hours (1.033E+012 days) Half-Life from Model Lake : 2.705E+014 hours (1.127E+013 days) Removal In Wastewater Treatment: Total removal: 1.92 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 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 0.0187 0.469 1000 Water 48 4.32e+003 1000 Soil 51.8 8.64e+003 1000 Sediment 0.114 3.89e+004 0 Persistence Time: 1.14e+003 hr
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