Try beta.chemspider
- 7 of 9 defined stereocentres
(3beta,5beta,8xi,9xi,15beta)-3,5-Dihydroxy-19-oxo-14,15-epoxybufa-20,22-dienolide
C[C@]12CCC3C([C@@]14[C@H](O4)C[C@@H]2c5ccc(=O)oc5)CC[C@]6([C@@]3(CC[C@@H](C6)O)C=O)O
InChI=1S/C24H30O6/c1-21-7-5-16-17(6-9-23(28)11-15(26)4-8-22(16,23)13-25)24(21)19(30-24)10-18(21)14-2-3-20(27)29-12-14/h2-3,12-13,15-19,26,28H,4-11H2,1H3/t15-,16?,17?,18+,19+,21+,22-,23-,24+/m0/s1
TYFUTHRVUVOENP-SHFSIXQYSA-N
CSID:10751, http://www.chemspider.com/Chemical-Structure.10751.html (accessed 01:02, 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) = 0.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 553.58 (Adapted Stein & Brown method) Melting Pt (deg C): 237.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-015 (Modified Grain method) Subcooled liquid VP: 1.16E-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): 1034 log Kow used: 0.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16388 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.41E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.086E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.45 (KowWin est) Log Kaw used: -12.856 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0847 Biowin2 (Non-Linear Model) : 0.3054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7485 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1813 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9062 Biowin6 (MITI Non-Linear Model): 0.3994 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3939 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): 1.55E-010 Pa (1.16E-012 mm Hg) Log Koa (Koawin est ): 13.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.94E+004 Octanol/air (Koa) model: 4.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 141.9975 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.904 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 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 : 25.86 Log Koc: 1.413 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: 0.45 (estimated) Volatilization from Water: Henry LC: 3.41E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.496E+011 hours (1.456E+010 days) Half-Life from Model Lake : 3.813E+012 hours (1.589E+011 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 0.0227 1.34 1000 Water 53.9 4.32e+003 1000 Soil 46 8.64e+003 1000 Sediment 0.109 3.89e+004 0 Persistence Time: 1.28e+003 hr
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