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1-(2-{[4-(Ethoxycarbonyl)phenyl]amino}-2-oxoethyl)-3-phenyl-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CCOC(=O)c1ccc(cc1)NC(=O)C[n+]2cc(n3c2CCC3)c4ccccc4
InChI=1S/C23H23N3O3/c1-2-29-23(28)18-10-12-19(13-11-18)24-21(27)16-25-15-20(17-7-4-3-5-8-17)26-14-6-9-22(25)26/h3-5,7-8,10-13,15H,2,6,9,14,16H2,1H3/p+1
PYKFWZPWCALTJL-UHFFFAOYSA-O
CSID:1168248, http://www.chemspider.com/Chemical-Structure.1168248.html (accessed 23:03, Jun 15, 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): 625.24 (Adapted Stein & Brown method) Melting Pt (deg C): 271.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.16E-014 (Modified Grain method) Subcooled liquid VP: 1.61E-011 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): 0.07856 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5111 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.07E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.061E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -11.605 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.055 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1292 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3717 (weeks-months) Biowin4 (Primary Survey Model) : 3.6566 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1890 Biowin6 (MITI Non-Linear Model): 0.0494 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6855 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-009 Pa (1.61E-011 mm Hg) Log Koa (Koawin est ): 17.055 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.4E+003 Octanol/air (Koa) model: 2.79E+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 = 88.3325 E-12 cm3/molecule-sec Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.453 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.933E+004 Log Koc: 4.286 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.498 (BCF = 3148) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 6.07E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.904E+010 hours (7.931E+008 days) Half-Life from Model Lake : 2.077E+011 hours (8.652E+009 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 0.0213 2.91 1000 Water 6.29 900 1000 Soil 57.2 1.8e+003 1000 Sediment 36.5 8.1e+003 0 Persistence Time: 2.36e+003 hr
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