Try beta.chemspider
N-[5-Amino-4-(dichloromethyl)-2-phenyl-4H-imidazol-4-yl]-4-methylbenzamide
Cc1ccc(cc1)C(=O)NC2(C(=NC(=N2)c3ccccc3)N)C(Cl)Cl
InChI=1S/C18H16Cl2N4O/c1-11-7-9-13(10-8-11)15(25)24-18(16(19)20)17(21)22-14(23-18)12-5-3-2-4-6-12/h2-10,16H,1H3,(H,24,25)(H2,21,22,23)
CZKAVWOTGBJDLU-UHFFFAOYSA-N
CSID:4258010, http://www.chemspider.com/Chemical-Structure.4258010.html (accessed 16:01, Apr 23, 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) = 5.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 546.87 (Adapted Stein & Brown method) Melting Pt (deg C): 234.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.68E-012 (Modified Grain method) Subcooled liquid VP: 1.75E-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): 0.09643 log Kow used: 5.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.81001 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.957E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.45 (KowWin est) Log Kaw used: -12.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.191 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5551 Biowin2 (Non-Linear Model) : 0.0641 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7044 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0935 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1431 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2736 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): 2.33E-007 Pa (1.75E-009 mm Hg) Log Koa (Koawin est ): 18.191 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 12.9 Octanol/air (Koa) model: 3.81E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 30.4166 E-12 cm3/molecule-sec Half-Life = 0.352 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.220 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.26E+005 Log Koc: 5.513 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 = 3.496 (BCF = 3136) log Kow used: 5.45 (estimated) Volatilization from Water: Henry LC: 4.44E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.554E+011 hours (1.064E+010 days) Half-Life from Model Lake : 2.787E+012 hours (1.161E+011 days) Removal In Wastewater Treatment: Total removal: 87.62 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.88 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 4.38e-006 8.44 1000 Water 2.06 4.32e+003 1000 Soil 72.1 8.64e+003 1000 Sediment 25.8 3.89e+004 0 Persistence Time: 1.09e+004 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight