1-Ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(3-pyridinyl)-1H-benzimidazol-2-yl]urea
CCNC(=O)NC1=NC2=CC(=CC(=C2N1)C3=C(C=CC=N3)F)C4=CN=CC=C4
InChI=1S/C20H17FN6O/c1-2-23-20(28)27-19-25-16-10-13(12-5-3-7-22-11-12)9-14(18(16)26-19)17-15(21)6-4-8-24-17/h3-11H,2H2,1H3,(H3,23,25,26,27,28)
ASLMIDYEWPPSGH-UHFFFAOYSA-N
CSID:9821253, http://www.chemspider.com/Chemical-Structure.9821253.html (accessed 00:07, Mar 29, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 669.37 (Adapted Stein & Brown method) Melting Pt (deg C): 291.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.19E-015 (Modified Grain method) Subcooled liquid VP: 1.1E-012 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): 16.85 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 35.816 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Ureas(substituted) Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.71E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.498E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -19.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.535 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.5508 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5321 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2807 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3335 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.2058 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): 1.47E-010 Pa (1.1E-012 mm Hg) Log Koa (Koawin est ): 22.535 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+004 Octanol/air (Koa) model: 8.41E+009 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 = 205.9706 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.623 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 : 7.431E+005 Log Koc: 5.871 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 = 1.468 (BCF = 29.4) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 4.71E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.412E+018 hours (1.005E+017 days) Half-Life from Model Lake : 2.631E+019 hours (1.096E+018 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 1.89e-009 1.25 1000 Water 8.25 4.32e+003 1000 Soil 91.6 8.64e+003 1000 Sediment 0.149 3.89e+004 0 Persistence Time: 5.91e+003 hr
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