Try beta.chemspider
2-(1,3-Benzodioxol-5-yl)-6-(4-chlorophenyl)-1-methyl-1H-imidazo[1,2-a]imidazole
Cn1c(cn2c1nc(c2)c3ccc(cc3)Cl)c4ccc5c(c4)OCO5
InChI=1S/C19H14ClN3O2/c1-22-16(13-4-7-17-18(8-13)25-11-24-17)10-23-9-15(21-19(22)23)12-2-5-14(20)6-3-12/h2-10H,11H2,1H3
UTKYSPRBVXCMSN-UHFFFAOYSA-N
CSID:3186420, http://www.chemspider.com/Chemical-Structure.3186420.html (accessed 09:49, Apr 26, 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) = 4.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 532.59 (Adapted Stein & Brown method) Melting Pt (deg C): 227.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.71E-011 (Modified Grain method) Subcooled liquid VP: 4.07E-009 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): 2.159 log Kow used: 4.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.0588 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 : 8.59E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.794E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.04 (KowWin est) Log Kaw used: -8.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.494 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2966 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2000 (months ) Biowin4 (Primary Survey Model) : 3.1568 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2343 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0734 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): 5.43E-007 Pa (4.07E-009 mm Hg) Log Koa (Koawin est ): 12.494 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.53 Octanol/air (Koa) model: 0.766 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.984 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 275.7445 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.928 Min Ozone Reaction: OVERALL Ozone Rate Constant = 14.095000 E-17 cm3/molecule-sec Half-Life = 0.081 Days (at 7E11 mol/cm3) Half-Life = 1.951 Hrs Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 267.7 Log Koc: 2.428 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 = 2.413 (BCF = 259) log Kow used: 4.04 (estimated) Volatilization from Water: Henry LC: 8.59E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.277E+007 hours (5.319E+005 days) Half-Life from Model Lake : 1.393E+008 hours (5.803E+006 days) Removal In Wastewater Treatment: Total removal: 31.92 percent Total biodegradation: 0.34 percent Total sludge adsorption: 31.59 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 0.0152 0.63 1000 Water 12.6 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 4.17 1.3e+004 0 Persistence Time: 1.79e+003 hr
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