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N-(4-Chlorobenzyl)-5-(3,4-dimethylphenyl)-1-methyl-1H-imidazol-2-amine
Cc1ccc(cc1C)c2cnc(n2C)NCc3ccc(cc3)Cl
InChI=1S/C19H20ClN3/c1-13-4-7-16(10-14(13)2)18-12-22-19(23(18)3)21-11-15-5-8-17(20)9-6-15/h4-10,12H,11H2,1-3H3,(H,21,22)
APXBCLPACYAOKL-UHFFFAOYSA-N
CSID:2530094, http://www.chemspider.com/Chemical-Structure.2530094.html (accessed 12:21, May 2, 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.54 (Adapted Stein & Brown method) Melting Pt (deg C): 209.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.71E-010 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 0.1157 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43141 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.48E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.745E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -7.847 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.557 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2856 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9878 (months ) Biowin4 (Primary Survey Model) : 2.9668 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3154 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4379 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): 5.65E-006 Pa (4.24E-008 mm Hg) Log Koa (Koawin est ): 13.557 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.531 Octanol/air (Koa) model: 8.85 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.95 Mackay model : 0.977 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 124.0675 E-12 cm3/molecule-sec Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.035 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.964 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.249E+004 Log Koc: 4.628 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 = 3.694 (BCF = 4945) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 3.48E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.037E+006 hours (1.265E+005 days) Half-Life from Model Lake : 3.313E+007 hours (1.38E+006 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 0.0141 2.07 1000 Water 3.72 1.44e+003 1000 Soil 49.5 2.88e+003 1000 Sediment 46.8 1.3e+004 0 Persistence Time: 3.89e+003 hr
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