Try beta.chemspider
- 8 of 8 defined stereocentres
(3alpha,4alpha,5beta)-5-Acetoxy-15-methoxy-16,19-dioxo-3,4-epoxybufa-14,20,22-trienolide
CC(=O)O[C@]12CC[C@@H]3[C@@H]([C@]1(CC[C@@H]4[C@H]2O4)C=O)CC[C@]5(C3=C(C(=O)[C@@H]5c6ccc(=O)oc6)OC)C
InChI=1S/C27H30O8/c1-14(29)35-27-11-6-16-17(26(27,13-28)10-8-18-24(27)34-18)7-9-25(2)20(15-4-5-19(30)33-12-15)22(31)23(32-3)21(16)25/h4-5,12-13,16-18,20,24H,6-11H2,1-3H3/t16-,17+,18-,20+,24-,25-,26+,27+/m1/s1
OGARMHBKUCJUTA-CKSLAKHHSA-N
CSID:139238, http://www.chemspider.com/Chemical-Structure.139238.html (accessed 05:57, Jun 1, 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) = -0.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 594.38 (Adapted Stein & Brown method) Melting Pt (deg C): 256.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-013 (Modified Grain method) Subcooled liquid VP: 1.03E-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): 940.5 log Kow used: -0.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 805.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aldehydes Epoxides Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.066E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.01 (KowWin est) Log Kaw used: -14.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0889 Biowin2 (Non-Linear Model) : 0.2718 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7594 (months ) Biowin4 (Primary Survey Model) : 3.3041 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8994 Biowin6 (MITI Non-Linear Model): 0.2618 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5888 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): 1.37E-008 Pa (1.03E-010 mm Hg) Log Koa (Koawin est ): 14.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 218 Octanol/air (Koa) model: 49.3 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 = 215.0878 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 18.914999 E-17 cm3/molecule-sec Half-Life = 0.061 Days (at 7E11 mol/cm3) Half-Life = 1.454 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 : 50.41 Log Koc: 1.703 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: -0.01 (estimated) Volatilization from Water: Henry LC: 1.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.081E+013 hours (4.503E+011 days) Half-Life from Model Lake : 1.179E+014 hours (4.913E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.06e-005 0.656 1000 Water 48.8 1.44e+003 1000 Soil 51.1 2.88e+003 1000 Sediment 0.0957 1.3e+004 0 Persistence Time: 1.18e+003 hr
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