Try beta.chemspider
- 10 of 11 defined stereocentres
(2beta,3beta,5beta,9xi,20S,22R,24R)-2,3,14,20,22,25-Hexahydroxyergost-7-en-6-one
O=C1\C=C3/C([C@]2(C[C@H](O)[C@H](O)C[C@@H]12)C)CC[C@]4([C@@]3(O)CC[C@@H]4[C@@](O)(C)[C@H](O)C[C@@H](C)C(O)(C)C)C
InChI=1S/C28H46O7/c1-15(24(2,3)33)11-23(32)27(6,34)22-8-10-28(35)17-12-19(29)18-13-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h12,15-16,18,20-23,30-35H,7-11,13-14H2,1-6H3/t15-,16?,18+,20-,21+,22+,23-,25-,26-,27+,28-/m1/s1
IJRBORPEVKCEQD-FJRKBNDCSA-N
CSID:9331274, http://www.chemspider.com/Chemical-Structure.9331274.html (accessed 00:49, Apr 24, 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) = 0.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 626.68 (Adapted Stein & Brown method) Melting Pt (deg C): 271.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.06E-018 (Modified Grain method) Subcooled liquid VP: 1.07E-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): 126.4 log Kow used: 0.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9047e+005 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 : 2.95E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.061E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.92 (KowWin est) Log Kaw used: -12.919 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.839 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0754 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5028 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7330 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3170 Biowin6 (MITI Non-Linear Model): 0.0084 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2082 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): 1.43E-013 Pa (1.07E-015 mm Hg) Log Koa (Koawin est ): 13.839 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.1E+007 Octanol/air (Koa) model: 16.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.5566 E-12 cm3/molecule-sec Half-Life = 0.063 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.761 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec Half-Life = 1.007 Days (at 7E11 mol/cm3) Half-Life = 24.179 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 : 6.127E+004 Log Koc: 4.787 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: 0.92 (estimated) Volatilization from Water: Henry LC: 2.95E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.414E+011 hours (1.839E+010 days) Half-Life from Model Lake : 4.815E+012 hours (2.006E+011 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 0.0613 1.43 1000 Water 53.8 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.115 3.89e+004 0 Persistence Time: 1.04e+003 hr
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