- Double-bond stereo
(2E)-3-{6-[(2E)-2-Buten-2-yl]-4-formyl-3-hydroxy-8-methoxy-9-methyl-11-oxo-11H-dibenzo[b,e][1,4]dioxepin-1-yl}-2-butenoic acid
C/C=C(\C)/c1cc(c(c2c1Oc3c(c(cc(c3C(=O)O2)/C(=C/C(=O)O)/C)O)C=O)C)OC
InChI=1S/C24H22O8/c1-6-11(2)15-9-18(30-5)13(4)21-23(15)31-22-16(10-25)17(26)8-14(12(3)7-19(27)28)20(22)24(29)32-21/h6-10,26H,1-5H3,(H,27,28)/b11-6+,12-7+
OEOPAPDNSRVRHC-GNXRPPCSSA-N
CSID:4943783, http://www.chemspider.com/Chemical-Structure.4943783.html (accessed 10:32, Mar 28, 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) = 6.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 646.80 (Adapted Stein & Brown method) Melting Pt (deg C): 281.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.95E-016 (Modified Grain method) Subcooled liquid VP: 2.69E-013 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): 0.008674 log Kow used: 6.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0060495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes-acid Esters-acid Phenols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.627E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.06 (KowWin est) Log Kaw used: -14.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.338 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5046 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6227 (weeks-months) Biowin4 (Primary Survey Model) : 4.1517 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8707 Biowin6 (MITI Non-Linear Model): 0.5022 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7261 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): 3.59E-011 Pa (2.69E-013 mm Hg) Log Koa (Koawin est ): 20.338 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E+004 Octanol/air (Koa) model: 5.35E+007 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 = 185.5221 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.692 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 102.375000 E-17 cm3/molecule-sec Half-Life = 0.011 Days (at 7E11 mol/cm3) Half-Life = 16.120 Min Reaction With Nitrate Radicals May Be Important! 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 : 5869 Log Koc: 3.769 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 = 1.750 (BCF = 56.23) log Kow used: 6.06 (estimated) Volatilization from Water: Henry LC: 1.29E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.503E+012 hours (3.96E+011 days) Half-Life from Model Lake : 1.037E+014 hours (4.32E+012 days) Removal In Wastewater Treatment: Total removal: 92.39 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.62 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 0.00189 0.225 1000 Water 3.43 900 1000 Soil 42 1.8e+003 1000 Sediment 54.6 8.1e+003 0 Persistence Time: 2.96e+003 hr
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