- Double-bond stereo
1-[(E)-(2,4-Dichlorobenzylidene)amino]-4-(2-thienyl)-1H-imidazol-2-amine
Clc1ccc(c(Cl)c1)\C=N\n3c(nc(c2sccc2)c3)N
InChI=1S/C14H10Cl2N4S/c15-10-4-3-9(11(16)6-10)7-18-20-8-12(19-14(20)17)13-2-1-5-21-13/h1-8H,(H2,17,19)/b18-7+
FEYZYUICUKTEHF-CNHKJKLMSA-N
CSID:7895053, http://www.chemspider.com/Chemical-Structure.7895053.html (accessed 00:28, Apr 20, 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) = 3.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 519.82 (Adapted Stein & Brown method) Melting Pt (deg C): 221.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.76E-011 (Modified Grain method) Subcooled liquid VP: 8.62E-009 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): 4.349 log Kow used: 3.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Thiophenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.897E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.78 (KowWin est) Log Kaw used: -10.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.840 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0116 Biowin2 (Non-Linear Model) : 0.0004 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9058 (months ) Biowin4 (Primary Survey Model) : 2.9221 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3887 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8812 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): 1.15E-006 Pa (8.62E-009 mm Hg) Log Koa (Koawin est ): 13.840 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.61 Octanol/air (Koa) model: 17 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.99 Mackay model : 0.995 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 122.1190 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.051 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.855E+004 Log Koc: 4.268 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 = 2.213 (BCF = 163.2) log Kow used: 3.78 (estimated) Volatilization from Water: Henry LC: 2.13E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.048E+008 hours (2.103E+007 days) Half-Life from Model Lake : 5.507E+009 hours (2.294E+008 days) Removal In Wastewater Treatment: Total removal: 21.12 percent Total biodegradation: 0.25 percent Total sludge adsorption: 20.87 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 0.00148 2.1 1000 Water 8.9 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.55 1.3e+004 0 Persistence Time: 2.83e+003 hr
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