- Double-bond stereo
Ethyl {4-[(E)-(2,5-dioxo-4-imidazolidinylidene)methyl]-2-methoxyphenoxy}acetate
O=C2NC(=C\c1cc(OC)c(OCC(=O)OCC)cc1)\C(=O)N2
InChI=1S/C15H16N2O6/c1-3-22-13(18)8-23-11-5-4-9(7-12(11)21-2)6-10-14(19)17-15(20)16-10/h4-7H,3,8H2,1-2H3,(H2,16,17,19,20)/b10-6+
XTENFPBZKBCIGQ-UXBLZVDNSA-N
CSID:5468147, http://www.chemspider.com/Chemical-Structure.5468147.html (accessed 22:11, Apr 19, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 558.60 (Adapted Stein & Brown method) Melting Pt (deg C): 239.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.15E-012 (Modified Grain method) Subcooled liquid VP: 8.75E-010 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): 690.9 log Kow used: 1.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 22.486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.531E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.32 (KowWin est) Log Kaw used: -12.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.925 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0331 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5153 (weeks-months) Biowin4 (Primary Survey Model) : 3.7688 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6239 Biowin6 (MITI Non-Linear Model): 0.4151 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8970 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): 1.17E-007 Pa (8.75E-010 mm Hg) Log Koa (Koawin est ): 13.925 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 25.7 Octanol/air (Koa) model: 20.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.9945 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.056 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 108.3 Log Koc: 2.035 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.319 (BCF = 2.085) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 6.07E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.726E+011 hours (7.193E+009 days) Half-Life from Model Lake : 1.883E+012 hours (7.847E+010 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.000119 4.17 1000 Water 36.2 900 1000 Soil 63.8 1.8e+003 1000 Sediment 0.0839 8.1e+003 0 Persistence Time: 1.13e+003 hr
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