Try beta.chemspider
- 10 of 10 defined stereocentres
(5beta,6beta,17alpha,22R)-14,17,20-Trihydroxy-5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione
CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6)C)O5)C)O)O)O)C
InChI=1S/C28H38O7/c1-15-13-20(34-22(30)16(15)2)25(5,31)28(33)12-11-26(32)18-14-21-27(35-21)9-6-7-19(29)24(27,4)17(18)8-10-23(26,28)3/h6-7,17-18,20-21,31-33H,8-14H2,1-5H3/t17-,18+,20+,21+,23-,24-,25-,26+,27+,28-/m0/s1
RUVPNJSJTWTANE-LFCBYZEKSA-N
CSID:266675, http://www.chemspider.com/Chemical-Structure.266675.html (accessed 17:45, Jul 27, 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) = 0.58 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 613.46 (Adapted Stein & Brown method) Melting Pt (deg C): 265.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96E-018 (Modified Grain method) Subcooled liquid VP: 3.03E-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): 277.7 log Kow used: 0.58 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2037.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Methacrylates Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.605E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.58 (KowWin est) Log Kaw used: -14.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.579 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.7540 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 0.9602 (recalcitrant) Biowin4 (Primary Survey Model) : 2.4220 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3354 Biowin6 (MITI Non-Linear Model): 0.0093 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.8738 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): 4.04E-013 Pa (3.03E-015 mm Hg) Log Koa (Koawin est ): 15.579 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.43E+006 Octanol/air (Koa) model: 931 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 = 143.5380 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.894 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 49.196873 E-17 cm3/molecule-sec Half-Life = 0.023 Days (at 7E11 mol/cm3) Half-Life = 33.544 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 : 237.1 Log Koc: 2.375 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 = 0.500 (BCF = 3.162) log Kow used: 0.58 (estimated) Volatilization from Water: Henry LC: 2.45E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.272E+013 hours (2.196E+012 days) Half-Life from Model Lake : 5.751E+014 hours (2.396E+013 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0175 0.426 1000 Water 56.2 4.32e+003 1000 Soil 43.7 8.64e+003 1000 Sediment 0.115 3.89e+004 0 Persistence Time: 1.03e+003 hr
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