4-Amino-5-chloro-N-[(1-ethyl-4,5-dihydro-1H-imidazol-2-yl)methyl]-2-methoxybenzamide
CCN1CCN=C1CNC(=O)c2cc(c(cc2OC)N)Cl
InChI=1S/C14H19ClN4O2/c1-3-19-5-4-17-13(19)8-18-14(20)9-6-10(15)11(16)7-12(9)21-2/h6-7H,3-5,8,16H2,1-2H3,(H,18,20)
MJCKISCWHDATBN-UHFFFAOYSA-N
CSID:59309, http://www.chemspider.com/Chemical-Structure.59309.html (accessed 23:31, Jun 9, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.47 (Adapted Stein & Brown method) Melting Pt (deg C): 207.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.86E-010 (Modified Grain method) Subcooled liquid VP: 5.06E-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): 538.8 log Kow used: 1.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5897.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.91E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.448E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.52 (KowWin est) Log Kaw used: -16.107 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.627 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5255 Biowin2 (Non-Linear Model) : 0.4044 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0585 (months ) Biowin4 (Primary Survey Model) : 3.4082 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1134 Biowin6 (MITI Non-Linear Model): 0.0168 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7719 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): 6.75E-006 Pa (5.06E-008 mm Hg) Log Koa (Koawin est ): 17.627 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.445 Octanol/air (Koa) model: 1.04E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.941 Mackay model : 0.973 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 293.4663 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.242 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 719 Log Koc: 2.857 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 = 0.467 (BCF = 2.932) log Kow used: 1.52 (estimated) Volatilization from Water: Henry LC: 1.91E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.404E+014 hours (2.252E+013 days) Half-Life from Model Lake : 5.895E+015 hours (2.456E+014 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 4.32e-010 0.875 1000 Water 34.2 1.44e+003 1000 Soil 65.7 2.88e+003 1000 Sediment 0.0888 1.3e+004 0 Persistence Time: 1.51e+003 hr
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