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1-[2-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-3-(4-methylphenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
Cc1ccc(cc1)c2c[n+](c3n2CCC3)CC(=O)Nc4ccc5c(c4)OCCO5
InChI=1S/C23H23N3O3/c1-16-4-6-17(7-5-16)19-14-25(23-3-2-10-26(19)23)15-22(27)24-18-8-9-20-21(13-18)29-12-11-28-20/h4-9,13-14H,2-3,10-12,15H2,1H3/p+1
UYUBSQOOHJLENQ-UHFFFAOYSA-O
CSID:1166966, http://www.chemspider.com/Chemical-Structure.1166966.html (accessed 07:14, May 16, 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) = 3.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 630.52 (Adapted Stein & Brown method) Melting Pt (deg C): 273.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-014 (Modified Grain method) Subcooled liquid VP: 1.17E-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): 4.778 log Kow used: 3.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 624.79 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.295E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.36 (KowWin est) Log Kaw used: -11.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.528 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1869 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1173 (months ) Biowin4 (Primary Survey Model) : 3.3347 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1432 Biowin6 (MITI Non-Linear Model): 0.0030 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8916 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): 1.56E-009 Pa (1.17E-011 mm Hg) Log Koa (Koawin est ): 14.528 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.92E+003 Octanol/air (Koa) model: 82.8 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 = 319.7514 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.085 Min Ozone Reaction: OVERALL Ozone Rate Constant = 5.185000 E-17 cm3/molecule-sec Half-Life = 0.221 Days (at 7E11 mol/cm3) Half-Life = 5.305 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 : 3248 Log Koc: 3.512 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 = 1.890 (BCF = 77.54) log Kow used: 3.36 (estimated) Volatilization from Water: Henry LC: 1.66E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.96E+009 hours (2.9E+008 days) Half-Life from Model Lake : 7.593E+010 hours (3.164E+009 days) Removal In Wastewater Treatment: Total removal: 10.22 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.06 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 0.0171 0.697 1000 Water 13.9 1.44e+003 1000 Soil 85.3 2.88e+003 1000 Sediment 0.839 1.3e+004 0 Persistence Time: 1.71e+003 hr
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