Try beta.chemspider
N,N'-Bis(4-chlorophenyl)-1H-imidazole-4,5-dicarboxamide
c1cc(ccc1NC(=O)c2c(nc[nH]2)C(=O)Nc3ccc(cc3)Cl)Cl
InChI=1S/C17H12Cl2N4O2/c18-10-1-5-12(6-2-10)22-16(24)14-15(21-9-20-14)17(25)23-13-7-3-11(19)4-8-13/h1-9H,(H,20,21)(H,22,24)(H,23,25)
RVAHHWBKHOEJEP-UHFFFAOYSA-N
CSID:505625, http://www.chemspider.com/Chemical-Structure.505625.html (accessed 02:58, May 18, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 684.13 (Adapted Stein & Brown method) Melting Pt (deg C): 298.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.94E-016 (Modified Grain method) Subcooled liquid VP: 4.44E-013 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): 1.523 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.63539 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.277E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -14.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.213 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6244 Biowin2 (Non-Linear Model) : 0.2753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8484 (months ) Biowin4 (Primary Survey Model) : 3.3866 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0646 Biowin6 (MITI Non-Linear Model): 0.0028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9631 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): 5.92E-011 Pa (4.44E-013 mm Hg) Log Koa (Koawin est ): 18.213 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.07E+004 Octanol/air (Koa) model: 4.01E+005 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 = 37.1665 E-12 cm3/molecule-sec Half-Life = 0.288 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.453 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 : 750.3 Log Koc: 2.875 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 = 2.416 (BCF = 260.6) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.68E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.751E+012 hours (2.813E+011 days) Half-Life from Model Lake : 7.364E+013 hours (3.068E+012 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 0.00341 6.91 1000 Water 8.52 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 2.89 1.3e+004 0 Persistence Time: 2.9e+003 hr
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