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[4-(1H-Imidazol-1-yl)phenyl][(3-methylphenyl)amino]acetonitrile
Cc1cccc(c1)NC(C#N)c2ccc(cc2)n3ccnc3
InChI=1S/C18H16N4/c1-14-3-2-4-16(11-14)21-18(12-19)15-5-7-17(8-6-15)22-10-9-20-13-22/h2-11,13,18,21H,1H3
GMOUBHFYHUKCFO-UHFFFAOYSA-N
CSID:3030044, http://www.chemspider.com/Chemical-Structure.3030044.html (accessed 04:33, 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) = 2.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.77 (Adapted Stein & Brown method) Melting Pt (deg C): 208.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.16E-010 (Modified Grain method) Subcooled liquid VP: 3.72E-008 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): 28.24 log Kow used: 2.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 137.81 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.589E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.86 (KowWin est) Log Kaw used: -13.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.656 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7382 Biowin2 (Non-Linear Model) : 0.9028 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2698 (weeks-months) Biowin4 (Primary Survey Model) : 3.1896 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1096 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8301 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): 4.96E-006 Pa (3.72E-008 mm Hg) Log Koa (Koawin est ): 16.656 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.605 Octanol/air (Koa) model: 1.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.956 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 155.0030 E-12 cm3/molecule-sec Half-Life = 0.069 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.968 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5693 Log Koc: 3.755 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 = 1.501 (BCF = 31.68) log Kow used: 2.86 (estimated) Volatilization from Water: Henry LC: 3.91E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.543E+012 hours (1.059E+011 days) Half-Life from Model Lake : 2.774E+013 hours (1.156E+012 days) Removal In Wastewater Treatment: Total removal: 4.66 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.55 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 1.03e-007 1.66 1000 Water 13.5 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.226 8.1e+003 0 Persistence Time: 1.75e+003 hr
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