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- Double-bond stereo
(5E)-5-{3-Ethoxy-4-[(3-nitrobenzyl)oxy]benzylidene}-3-phenyl-2,4-imidazolidinedione
CCOc1cc(ccc1OCc2cccc(c2)[N+](=O)[O-])/C=C/3\C(=O)N(C(=O)N3)c4ccccc4
InChI=1S/C25H21N3O6/c1-2-33-23-15-17(11-12-22(23)34-16-18-7-6-10-20(13-18)28(31)32)14-21-24(29)27(25(30)26-21)19-8-4-3-5-9-19/h3-15H,2,16H2,1H3,(H,26,30)/b21-14+
KGCCZDLCVYWKTI-KGENOOAVSA-N
CSID:4596818, http://www.chemspider.com/Chemical-Structure.4596818.html (accessed 10:36, May 13, 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) = 3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 700.56 (Adapted Stein & Brown method) Melting Pt (deg C): 306.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.14E-016 (Modified Grain method) Subcooled liquid VP: 1.61E-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): 0.3586 log Kow used: 3.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0019373 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.922E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.71 (KowWin est) Log Kaw used: -13.618 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.328 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6157 Biowin2 (Non-Linear Model) : 0.5674 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9200 (months ) Biowin4 (Primary Survey Model) : 3.2356 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3530 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0834 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): 2.15E-011 Pa (1.61E-013 mm Hg) Log Koa (Koawin est ): 17.328 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+005 Octanol/air (Koa) model: 5.22E+004 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 = 61.4477 E-12 cm3/molecule-sec Half-Life = 0.174 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.089 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 : 6.624E+004 Log Koc: 4.821 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 = 2.157 (BCF = 143.6) log Kow used: 3.71 (estimated) Volatilization from Water: Henry LC: 5.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.127E+012 hours (8.863E+010 days) Half-Life from Model Lake : 2.32E+013 hours (9.669E+011 days) Removal In Wastewater Treatment: Total removal: 18.76 percent Total biodegradation: 0.23 percent Total sludge adsorption: 18.53 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 0.0244 3.17 1000 Water 10.3 1.44e+003 1000 Soil 88.2 2.88e+003 1000 Sediment 1.5 1.3e+004 0 Persistence Time: 2.37e+003 hr
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