Try beta.chemspider
2-[(4-Iodophenoxy)methyl]imidazo[1,2-a]pyrimidine
c1cnc2nc(cn2c1)COc3ccc(cc3)I
InChI=1S/C13H10IN3O/c14-10-2-4-12(5-3-10)18-9-11-8-17-7-1-6-15-13(17)16-11/h1-8H,9H2
FGNIHNRJKNGPTA-UHFFFAOYSA-N
CSID:1005402, http://www.chemspider.com/Chemical-Structure.1005402.html (accessed 16:46, Jul 5, 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) = 3.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.41 (Adapted Stein & Brown method) Melting Pt (deg C): 187.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-008 (Modified Grain method) Subcooled liquid VP: 5.08E-007 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): 4.302 log Kow used: 3.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45.091 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.085E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.69 (KowWin est) Log Kaw used: -9.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.061 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0463 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3201 (weeks-months) Biowin4 (Primary Survey Model) : 3.2912 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5113 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2433 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): 6.77E-005 Pa (5.08E-007 mm Hg) Log Koa (Koawin est ): 13.061 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0443 Octanol/air (Koa) model: 2.82 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.615 Mackay model : 0.78 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 102.2553 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.255 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 542.7 Log Koc: 2.735 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 = 2.141 (BCF = 138.5) log Kow used: 3.69 (estimated) Volatilization from Water: Henry LC: 1.04E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.055E+008 hours (4.396E+006 days) Half-Life from Model Lake : 1.151E+009 hours (4.795E+007 days) Removal In Wastewater Treatment: Total removal: 18.13 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.90 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 0.000244 2.51 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.29 8.1e+003 0 Persistence Time: 1.85e+003 hr
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