Try beta.chemspider
6-Acetoxy-3,8,14-trihydroxy-1,2-epoxybufa-4,20,22-trienolide
CC(=O)OC1CC2(C(CCC3(C2(CCC3c4ccc(=O)oc4)O)C)C5(C1=CC(C6C5O6)O)C)O
InChI=1S/C26H32O8/c1-13(27)33-18-11-25(30)19(24(3)16(18)10-17(28)21-22(24)34-21)7-8-23(2)15(6-9-26(23,25)31)14-4-5-20(29)32-12-14/h4-5,10,12,15,17-19,21-22,28,30-31H,6-9,11H2,1-3H3
PQPYOTABGNYENP-UHFFFAOYSA-N
CSID:239825, http://www.chemspider.com/Chemical-Structure.239825.html (accessed 16:44, Apr 25, 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) = 0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 604.99 (Adapted Stein & Brown method) Melting Pt (deg C): 261.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.51E-017 (Modified Grain method) Subcooled liquid VP: 5.88E-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): 311 log Kow used: 0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27188 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.019E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.63 (KowWin est) Log Kaw used: -13.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.371 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0534 Biowin2 (Non-Linear Model) : 0.0086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7382 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1298 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6262 Biowin6 (MITI Non-Linear Model): 0.0410 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1778 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): 7.84E-013 Pa (5.88E-015 mm Hg) Log Koa (Koawin est ): 14.371 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.83E+006 Octanol/air (Koa) model: 57.7 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 = 191.0039 E-12 cm3/molecule-sec Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.672 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 12.658750 E-17 cm3/molecule-sec Half-Life = 0.091 Days (at 7E11 mol/cm3) Half-Life = 2.173 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 : 153.3 Log Koc: 2.186 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: 0.63 (estimated) Volatilization from Water: Henry LC: 4.44E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.866E+012 hours (1.194E+011 days) Half-Life from Model Lake : 3.127E+013 hours (1.303E+012 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 0.0375 0.83 1000 Water 56.4 4.32e+003 1000 Soil 43.4 8.64e+003 1000 Sediment 0.116 3.89e+004 0 Persistence Time: 994 hr
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