Try beta.chemspider
- Double-bond stereo
[(1E,6E)-3,5-Dioxo-1,6-heptadiene-1,7-diyl]bis-2-methoxy-4,1-phenylene diacetate
CC(=O)Oc1c(cc(cc1)/C=C/C(=O)CC(=O)/C=C/c2cc(c(cc2)OC(=O)C)OC)OC
InChI=1S/C25H24O8/c1-16(26)32-22-11-7-18(13-24(22)30-3)5-9-20(28)15-21(29)10-6-19-8-12-23(33-17(2)27)25(14-19)31-4/h5-14H,15H2,1-4H3/b9-5+,10-6+
GQRYDKSIXWXTSH-NXZHAISVSA-N
CSID:4945585, http://www.chemspider.com/Chemical-Structure.4945585.html (accessed 13:40, 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) = 3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 533.65 (Adapted Stein & Brown method) Melting Pt (deg C): 216.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.49E-011 (Modified Grain method) Subcooled liquid VP: 3.83E-009 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): 0.6054 log Kow used: 3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.13725 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.42E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.432E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.95 (KowWin est) Log Kaw used: -15.414 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.364 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1580 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3185 (weeks-months) Biowin4 (Primary Survey Model) : 3.7627 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8046 Biowin6 (MITI Non-Linear Model): 0.5026 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4069 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): 5.11E-007 Pa (3.83E-009 mm Hg) Log Koa (Koawin est ): 19.364 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.87 Octanol/air (Koa) model: 5.68E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.4884 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 147.1685 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.962 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.872 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 377.7 Log Koc: 2.577 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.538E+000 L/mol-sec Kb Half-Life at pH 8: 3.161 days Kb Half-Life at pH 7: 31.612 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.344 (BCF = 220.6) log Kow used: 3.95 (estimated) Volatilization from Water: Henry LC: 9.42E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.322E+014 hours (5.509E+012 days) Half-Life from Model Lake : 1.442E+015 hours (6.009E+013 days) Removal In Wastewater Treatment: Total removal: 27.83 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.53 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 2.26e-008 1.68 1000 Water 11 900 1000 Soil 86.7 1.8e+003 1000 Sediment 2.31 8.1e+003 0 Persistence Time: 1.88e+003 hr
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