Try beta.chemspider
- 11 of 11 defined stereocentres
Methyl (1beta,11beta,12alpha,15beta)-15-acetoxy-1,11,12-trihydroxy-2,16-dioxo-13,20-epoxypicras-3-en-21-oate
CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O
InChI=1S/C23H28O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10,12-18,26-28H,6-7H2,1-4H3/t10-,12+,13+,14+,15+,16+,17+,18-,21-,22+,23-/m0/s1
WAYNIXHIORQRDI-RWLFMTGCSA-N
CSID:89921, http://www.chemspider.com/Chemical-Structure.89921.html (accessed 03:27, Apr 26, 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) = -1.16 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.40 (Adapted Stein & Brown method) Melting Pt (deg C): 266.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-018 (Modified Grain method) Subcooled liquid VP: 2.4E-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): 9343 log Kow used: -1.16 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8235 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.78E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.593E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -1.16 (KowWin est) Log Kaw used: -15.811 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.651 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6252 Biowin2 (Non-Linear Model) : 0.9385 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3704 (weeks-months) Biowin4 (Primary Survey Model) : 3.7375 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2663 Biowin6 (MITI Non-Linear Model): 0.6161 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2181 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): 3.2E-013 Pa (2.4E-015 mm Hg) Log Koa (Koawin est ): 14.651 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.38E+006 Octanol/air (Koa) model: 110 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 = 149.8576 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.856 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 10 Log Koc: 1.000 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: -1.16 (estimated) Volatilization from Water: Henry LC: 3.78E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.395E+014 hours (1.415E+013 days) Half-Life from Model Lake : 3.704E+015 hours (1.543E+014 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 0.0256 1.17 1000 Water 48.4 900 1000 Soil 51.5 1.8e+003 1000 Sediment 0.0929 8.1e+003 0 Persistence Time: 828 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight