3-Acetoxy-16-hydroxy-14,15-epoxybufa-20,22-dienolide
CC(=O)OC1CCC2(C(C1)CCC3C2CCC4(C35C(O5)C(C4c6ccc(=O)oc6)O)C)C
InChI=1S/C26H34O6/c1-14(27)31-17-8-10-24(2)16(12-17)5-6-19-18(24)9-11-25(3)21(15-4-7-20(28)30-13-15)22(29)23-26(19,25)32-23/h4,7,13,16-19,21-23,29H,5-6,8-12H2,1-3H3
VHZDDRQWQKLKSL-UHFFFAOYSA-N
CSID:278685, http://www.chemspider.com/Chemical-Structure.278685.html (accessed 12:13, Apr 20, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 542.02 (Adapted Stein & Brown method) Melting Pt (deg C): 232.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-014 (Modified Grain method) Subcooled liquid VP: 9.53E-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): 7.413 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20.883 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.20E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.407E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -10.883 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.233 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1448 Biowin2 (Non-Linear Model) : 0.0693 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0165 (months ) Biowin4 (Primary Survey Model) : 3.3265 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6935 Biowin6 (MITI Non-Linear Model): 0.0854 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9706 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): 1.27E-009 Pa (9.53E-012 mm Hg) Log Koa (Koawin est ): 14.233 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E+003 Octanol/air (Koa) model: 42 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 = 108.2018 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.186 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 : 2024 Log Koc: 3.306 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 = 1.879 (BCF = 75.65) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 3.2E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.849E+009 hours (1.604E+008 days) Half-Life from Model Lake : 4.199E+010 hours (1.75E+009 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.0364 1.63 1000 Water 13.5 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 0.799 1.3e+004 0 Persistence Time: 1.77e+003 hr
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