- Double-bond stereo
- 9 of 9 defined stereocentres
(1E,4S,6R,7E,11aS,14S,14aS,15S,15aR,16aS,16bS)-14-Benzyl-6-hydroxy-4,6,15,15a-tetramethyl-3,13,14,14a,15,15a,16a,16b-octahydro[1,3]dioxacyclotridecino[4,5-d]oxireno[f]isoindole-5,10,12(4H,6H)-trione
C[C@H]1C/C=C/[C@H]2[C@H]3[C@](O3)([C@H]([C@@H]4[C@]2(C(=O)N[C@H]4Cc5ccccc5)OC(=O)O/C=C/[C@@](C1=O)(C)O)C)C
InChI=1S/C28H33NO7/c1-16-9-8-12-19-23-27(4,35-23)17(2)21-20(15-18-10-6-5-7-11-18)29-24(31)28(19,21)36-25(32)34-14-13-26(3,33)22(16)30/h5-8,10-14,16-17,19-21,23,33H,9,15H2,1-4H3,(H,29,31)/b12-8+,14-13+/t16-,17-,19-,20-,21-,23-,26+,27+,28+/m0/s1
LAJXCUNOQSHRJO-ZYGJITOWSA-N
CSID:4572350, http://www.chemspider.com/Chemical-Structure.4572350.html (accessed 16:29, May 30, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 763.54 (Adapted Stein & Brown method) Melting Pt (deg C): 335.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-022 (Modified Grain method) Subcooled liquid VP: 8E-019 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): 6.155 log Kow used: 2.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.387 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ketones Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.77E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.521E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.45 (KowWin est) Log Kaw used: -13.710 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.160 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0122 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3294 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7822 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2073 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2601 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): 1.07E-016 Pa (8E-019 mm Hg) Log Koa (Koawin est ): 16.160 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.81E+010 Octanol/air (Koa) model: 3.55E+003 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 = 160.4293 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.800 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 20.174999 E-17 cm3/molecule-sec Half-Life = 0.057 Days (at 7E11 mol/cm3) Half-Life = 1.363 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 : 3145 Log Koc: 3.498 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 = 1.188 (BCF = 15.42) log Kow used: 2.45 (estimated) Volatilization from Water: Henry LC: 4.77E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.732E+012 hours (1.139E+011 days) Half-Life from Model Lake : 2.981E+013 hours (1.242E+012 days) Removal In Wastewater Treatment: Total removal: 2.96 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.86 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 0.0133 0.736 1000 Water 17.1 4.32e+003 1000 Soil 82.8 8.64e+003 1000 Sediment 0.14 3.89e+004 0 Persistence Time: 2.56e+003 hr
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