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1-{2-[(4-Ethoxyphenyl)amino]-2-oxoethyl}-3-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-1-ium
CCOc1ccc(cc1)NC(=O)C[n+]2cc(n3c2CCC3)c4ccc(cc4)F
InChI=1S/C22H22FN3O2/c1-2-28-19-11-9-18(10-12-19)24-21(27)15-25-14-20(26-13-3-4-22(25)26)16-5-7-17(23)8-6-16/h5-12,14H,2-4,13,15H2,1H3/p+1
PFWFNPAWXOWBJX-UHFFFAOYSA-O
CSID:1444295, http://www.chemspider.com/Chemical-Structure.1444295.html (accessed 04:45, Jun 1, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 596.84 (Adapted Stein & Brown method) Melting Pt (deg C): 257.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.55E-013 (Modified Grain method) Subcooled liquid VP: 8.92E-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): 0.08193 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.40192 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.51E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.554E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -10.575 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.075 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1536 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7665 (months ) Biowin4 (Primary Survey Model) : 3.5278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0795 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8021 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): 1.19E-008 Pa (8.92E-011 mm Hg) Log Koa (Koawin est ): 16.075 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 252 Octanol/air (Koa) model: 2.92E+003 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 = 78.3815 E-12 cm3/molecule-sec Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.638 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 : 4.756E+004 Log Koc: 4.677 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 = 3.537 (BCF = 3445) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 6.51E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.752E+009 hours (7.299E+007 days) Half-Life from Model Lake : 1.911E+010 hours (7.963E+008 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.54 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 0.0198 3.28 1000 Water 4.58 1.44e+003 1000 Soil 56.1 2.88e+003 1000 Sediment 39.3 1.3e+004 0 Persistence Time: 3.63e+003 hr
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