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N-[3-(1H-Benzimidazol-2-yl)phenyl]-2-phenyl-4-quinolinecarboxamide
c1ccc(cc1)c2cc(c3ccccc3n2)C(=O)Nc4cccc(c4)c5[nH]c6ccccc6n5
InChI=1S/C29H20N4O/c34-29(23-18-27(19-9-2-1-3-10-19)31-24-14-5-4-13-22(23)24)30-21-12-8-11-20(17-21)28-32-25-15-6-7-16-26(25)33-28/h1-18H,(H,30,34)(H,32,33)
KUDDDLLEKIBISX-UHFFFAOYSA-N
CSID:4301636, http://www.chemspider.com/Chemical-Structure.4301636.html (accessed 22:16, Jul 5, 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) = 5.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 798.45 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-020 (Modified Grain method) Subcooled liquid VP: 3.6E-016 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): 0.00211 log Kow used: 5.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00807 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.26E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.931E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.62 (KowWin est) Log Kaw used: -17.592 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.212 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8761 Biowin2 (Non-Linear Model) : 0.7762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1935 (months ) Biowin4 (Primary Survey Model) : 3.4225 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3238 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2314 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): 4.8E-014 Pa (3.6E-016 mm Hg) Log Koa (Koawin est ): 23.212 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.25E+007 Octanol/air (Koa) model: 4E+010 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 = 95.5090 E-12 cm3/molecule-sec Half-Life = 0.112 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.344 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 : 3.833E+006 Log Koc: 6.583 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 = 3.627 (BCF = 4234) log Kow used: 5.62 (estimated) Volatilization from Water: Henry LC: 6.26E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.963E+016 hours (8.179E+014 days) Half-Life from Model Lake : 2.141E+017 hours (8.923E+015 days) Removal In Wastewater Treatment: Total removal: 89.62 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.86 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 0.00142 2.69 1000 Water 3.62 1.44e+003 1000 Soil 57.6 2.88e+003 1000 Sediment 38.7 1.3e+004 0 Persistence Time: 4.45e+003 hr
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