Try beta.chemspider
- 8 of 9 defined stereocentres
(5aR,5bR,7aS,8R,10aS,11aR,11bR,13aR)-8-(2-Hydroxy-5-oxo-2,5-dihydro-3-furanyl)-1,1,5a,7a,11b-pentamethyl-5b,6,7,7a,8,11b,13,13a-octahydrooxireno[4,4a]isochromeno[6,5-g][2]benzoxepine-3,10,12(1H,5aH,10 aH)-trione
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)OC([C@@H]4CC(=O)[C@]3([C@@]15[C@H](O5)C(=O)O[C@H]2C6=CC(=O)OC6O)C)(C)C)C
InChI=1S/C26H30O9/c1-22(2)14-11-15(27)25(5)13(23(14,3)8-7-16(28)34-22)6-9-24(4)18(12-10-17(29)32-20(12)30)33-21(31)19-26(24,25)35-19/h7-8,10,13-14,18-20,30H,6,9,11H2,1-5H3/t13-,14+,18+,19-,20?,23-,24+,25+,26-/m1/s1
DZWMSKKYNYZQTC-AJLFSXDCSA-N
CSID:156919, http://www.chemspider.com/Chemical-Structure.156919.html (accessed 01:29, May 18, 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) = -0.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 675.21 (Adapted Stein & Brown method) Melting Pt (deg C): 294.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.93E-019 (Modified Grain method) Subcooled liquid VP: 5.92E-016 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): 4886 log Kow used: -0.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3771.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Epoxides Esters Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.14E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.769E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.28 (KowWin est) Log Kaw used: -17.332 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.052 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0630 Biowin2 (Non-Linear Model) : 0.0456 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6129 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1630 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0564 Biowin6 (MITI Non-Linear Model): 0.4475 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6171 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): 7.89E-014 Pa (5.92E-016 mm Hg) Log Koa (Koawin est ): 17.052 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.8E+007 Octanol/air (Koa) model: 2.77E+004 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 = 80.6431 E-12 cm3/molecule-sec Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.592 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 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 : 397.2 Log Koc: 2.599 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: -0.28 (estimated) Volatilization from Water: Henry LC: 1.14E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.133E+016 hours (4.72E+014 days) Half-Life from Model Lake : 1.236E+017 hours (5.149E+015 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 0.00322 1.7 1000 Water 53.8 4.32e+003 1000 Soil 46.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.48e+003 hr
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