Try beta.chemspider
- 8 of 9 defined stereocentres
(3beta,5beta,8xi,15alpha)-3-Acetoxy-14,15-dihydroxybufa-20,22-dienolide
CC(=O)O[C@H]1CC[C@]2([C@@H](C1)CCC3[C@@H]2CC[C@]4([C@@]3([C@H](C[C@@H]4c5ccc(=O)oc5)O)O)C)C
InChI=1S/C26H36O6/c1-15(27)32-18-8-10-24(2)17(12-18)5-6-20-19(24)9-11-25(3)21(13-22(28)26(20,25)30)16-4-7-23(29)31-14-16/h4,7,14,17-22,28,30H,5-6,8-13H2,1-3H3/t17-,18+,19+,20?,21-,22+,24+,25-,26-/m1/s1
XFPUHZSRQDIMPV-JBTRWBIVSA-N
CSID:17227068, http://www.chemspider.com/Chemical-Structure.17227068.html (accessed 14:07, Jun 14, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 561.72 (Adapted Stein & Brown method) Melting Pt (deg C): 241.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.87E-015 (Modified Grain method) Subcooled liquid VP: 6.31E-013 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): 5.562 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.161 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.51E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.018E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -9.410 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.290 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4912 Biowin2 (Non-Linear Model) : 0.6906 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0208 (months ) Biowin4 (Primary Survey Model) : 3.3334 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6933 Biowin6 (MITI Non-Linear Model): 0.1239 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8728 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): 8.41E-011 Pa (6.31E-013 mm Hg) Log Koa (Koawin est ): 12.290 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+004 Octanol/air (Koa) model: 0.479 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 123.2115 E-12 cm3/molecule-sec Half-Life = 0.087 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.042 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 : 980.9 Log Koc: 2.992 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 = 1.520 (BCF = 33.12) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 9.51E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.298E+008 hours (5.409E+006 days) Half-Life from Model Lake : 1.416E+009 hours (5.9E+007 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 0.0426 1.49 1000 Water 16.4 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.312 1.3e+004 0 Persistence Time: 1.55e+003 hr
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