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- Double-bond stereo
2-(2-Chloro-4-{(E)-[1-(3-chlorophenyl)-2,5-dioxo-4-imidazolidinylidene]methyl}phenoxy)-N-(4-methylphenyl)acetamide
Cc1ccc(cc1)NC(=O)COc2ccc(cc2Cl)/C=C/3\C(=O)N(C(=O)N3)c4cccc(c4)Cl
InChI=1S/C25H19Cl2N3O4/c1-15-5-8-18(9-6-15)28-23(31)14-34-22-10-7-16(11-20(22)27)12-21-24(32)30(25(33)29-21)19-4-2-3-17(26)13-19/h2-13H,14H2,1H3,(H,28,31)(H,29,33)/b21-12+
READUVDNGRGIOL-CIAFOILYSA-N
CSID:1090420, http://www.chemspider.com/Chemical-Structure.1090420.html (accessed 17:10, Apr 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) = 4.72 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 766.45 (Adapted Stein & Brown method) Melting Pt (deg C): 337.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.68E-019 (Modified Grain method) Subcooled liquid VP: 2.69E-015 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): 0.07028 log Kow used: 4.72 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00080909 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.48E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.137E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.72 (KowWin est) Log Kaw used: -15.460 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.180 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5431 Biowin2 (Non-Linear Model) : 0.0722 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5019 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0150 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2428 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8274 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-013 Pa (2.69E-015 mm Hg) Log Koa (Koawin est ): 20.180 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.36E+006 Octanol/air (Koa) model: 3.72E+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 = 53.5163 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.398 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.582E+005 Log Koc: 5.199 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 = 2.935 (BCF = 860.9) log Kow used: 4.72 (estimated) Volatilization from Water: Henry LC: 8.48E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.538E+014 hours (6.409E+012 days) Half-Life from Model Lake : 1.678E+015 hours (6.992E+013 days) Removal In Wastewater Treatment: Total removal: 66.90 percent Total biodegradation: 0.60 percent Total sludge adsorption: 66.29 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 0.00836 3.51 1000 Water 3.83 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 9.84 3.89e+004 0 Persistence Time: 7.42e+003 hr
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