Try beta.chemspider
- 9 of 9 defined stereocentres
(3beta,5beta,15beta)-3-Hydroxy-14,15-epoxybufa-20,22-dienolide
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@]35[C@H](O5)C[C@@H]4c6ccc(=O)oc6)C)O
InChI=1S/C24H32O4/c1-22-9-7-16(25)11-15(22)4-5-18-17(22)8-10-23(2)19(12-20-24(18,23)28-20)14-3-6-21(26)27-13-14/h3,6,13,15-20,25H,4-5,7-12H2,1-2H3/t15-,16+,17+,18-,19-,20-,22+,23-,24-/m1/s1
ATLJNLYIJOCWJE-CWMZOUAVSA-N
CSID:5293192, http://www.chemspider.com/Chemical-Structure.5293192.html (accessed 18:28, Apr 23, 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) = 3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 496.00 (Adapted Stein & Brown method) Melting Pt (deg C): 210.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-011 (Modified Grain method) MP (exp database): 155 deg C Subcooled liquid VP: 2.47E-010 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): 31.79 log Kow used: 3.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.92 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.34E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.846E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.03 (KowWin est) Log Kaw used: -8.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.291 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0018 Biowin2 (Non-Linear Model) : 0.0029 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0046 (months ) Biowin4 (Primary Survey Model) : 3.1813 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5293 Biowin6 (MITI Non-Linear Model): 0.0576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2224 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): 3.29E-008 Pa (2.47E-010 mm Hg) Log Koa (Koawin est ): 11.291 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 91.1 Octanol/air (Koa) model: 0.048 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.793 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.0661 E-12 cm3/molecule-sec Half-Life = 0.099 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.188 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 : 4432 Log Koc: 3.647 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 = 1.635 (BCF = 43.12) log Kow used: 3.03 (estimated) Volatilization from Water: Henry LC: 1.34E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.568E+006 hours (3.57E+005 days) Half-Life from Model Lake : 9.347E+007 hours (3.894E+006 days) Removal In Wastewater Treatment: Total removal: 5.95 percent Total biodegradation: 0.13 percent Total sludge adsorption: 5.83 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 1.63 1000 Water 15.2 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 0.41 1.3e+004 0 Persistence Time: 1.63e+003 hr
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