- Double-bond stereo
Diethyl 5-({[(2E)-3-(2,5-dimethoxyphenyl)-2-propenoyl]oxy}methyl)-3-methyl-1H-pyrrole-2,4-dicarboxylate
CCOC(=O)c1c(c([nH]c1COC(=O)/C=C/c2cc(ccc2OC)OC)C(=O)OCC)C
InChI=1S/C23H27NO8/c1-6-30-22(26)20-14(3)21(23(27)31-7-2)24-17(20)13-32-19(25)11-8-15-12-16(28-4)9-10-18(15)29-5/h8-12,24H,6-7,13H2,1-5H3/b11-8+
KUUDKOQKEWAGMH-DHZHZOJOSA-N
CSID:4877826, http://www.chemspider.com/Chemical-Structure.4877826.html (accessed 07:27, Mar 29, 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) = 4.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.80 (Adapted Stein & Brown method) Melting Pt (deg C): 213.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.1E-011 (Modified Grain method) Subcooled liquid VP: 7.24E-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): 0.3304 log Kow used: 4.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.1574 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.59E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.260E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.31 (KowWin est) Log Kaw used: -14.187 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3765 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4443 (weeks-months) Biowin4 (Primary Survey Model) : 3.9776 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9318 Biowin6 (MITI Non-Linear Model): 0.7660 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6289 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): 9.65E-007 Pa (7.24E-009 mm Hg) Log Koa (Koawin est ): 18.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.11 Octanol/air (Koa) model: 7.71E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.3210 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 70.9810 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.879 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.808 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.637E+004 Log Koc: 4.883 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.135E-001 L/mol-sec Kb Half-Life at pH 8: 70.707 days Kb Half-Life at pH 7: 1.936 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.620 (BCF = 417.3) log Kow used: 4.31 (estimated) Volatilization from Water: Henry LC: 1.59E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.772E+012 hours (3.238E+011 days) Half-Life from Model Lake : 8.478E+013 hours (3.533E+012 days) Removal In Wastewater Treatment: Total removal: 45.81 percent Total biodegradation: 0.44 percent Total sludge adsorption: 45.36 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 1.94e-007 3.29 1000 Water 10.4 900 1000 Soil 84.5 1.8e+003 1000 Sediment 5.06 8.1e+003 0 Persistence Time: 1.94e+003 hr
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