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- Double-bond stereo
2-[(2-{(E)-[1-(4-Methylbenzyl)-2,5-dioxo-4-imidazolidinylidene]methyl}phenoxy)methyl]benzonitrile
Cc1ccc(cc1)CN2C(=O)/C(=C\c3ccccc3OCc4ccccc4C#N)/NC2=O
InChI=1S/C26H21N3O3/c1-18-10-12-19(13-11-18)16-29-25(30)23(28-26(29)31)14-20-6-4-5-9-24(20)32-17-22-8-3-2-7-21(22)15-27/h2-14H,16-17H2,1H3,(H,28,31)/b23-14+
PUHIYZCIXUBSQR-OEAKJJBVSA-N
CSID:1407486, http://www.chemspider.com/Chemical-Structure.1407486.html (accessed 16:32, May 23, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 679.61 (Adapted Stein & Brown method) Melting Pt (deg C): 296.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.52E-016 (Modified Grain method) Subcooled liquid VP: 5.85E-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): 0.0264 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6076e-005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.165E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -13.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.994 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0395 Biowin2 (Non-Linear Model) : 0.9886 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0480 (months ) Biowin4 (Primary Survey Model) : 3.1802 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2459 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5910 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): 7.8E-011 Pa (5.85E-013 mm Hg) Log Koa (Koawin est ): 18.994 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.85E+004 Octanol/air (Koa) model: 2.42E+006 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 = 57.1860 E-12 cm3/molecule-sec Half-Life = 0.187 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.244 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 : 3.485E+005 Log Koc: 5.542 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 = 3.496 (BCF = 3131) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 6.99E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.724E+012 hours (7.182E+010 days) Half-Life from Model Lake : 1.88E+013 hours (7.835E+011 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 0.00654 3.34 1000 Water 4.44 1.44e+003 1000 Soil 61 2.88e+003 1000 Sediment 34.5 1.3e+004 0 Persistence Time: 3.97e+003 hr
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