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- Double-bond stereo
4-{(Z)-[3-(1H-Benzimidazol-2-yl)-8-methoxy-2H-chromen-2-ylidene]amino}benzamide
COc1cccc2c1o/c(=N\c3ccc(cc3)C(=O)N)/c(c2)c4[nH]c5ccccc5n4
InChI=1S/C24H18N4O3/c1-30-20-8-4-5-15-13-17(23-27-18-6-2-3-7-19(18)28-23)24(31-21(15)20)26-16-11-9-14(10-12-16)22(25)29/h2-13H,1H3,(H2,25,29)(H,27,28)/b26-24-
BKAALDUZCPDYJK-LCUIJRPUSA-N
CSID:2728401, http://www.chemspider.com/Chemical-Structure.2728401.html (accessed 09:04, Apr 26, 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) = 3.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 708.30 (Adapted Stein & Brown method) Melting Pt (deg C): 309.90 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.38E-017 (Modified Grain method) Subcooled liquid VP: 1E-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): 1.128 log Kow used: 3.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.43754 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.055E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.94 (KowWin est) Log Kaw used: -17.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8942 Biowin2 (Non-Linear Model) : 0.8928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1798 (months ) Biowin4 (Primary Survey Model) : 3.5381 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0900 Biowin6 (MITI Non-Linear Model): 0.0032 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7566 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): 1.33E-011 Pa (1E-013 mm Hg) Log Koa (Koawin est ): 21.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.25E+005 Octanol/air (Koa) model: 5.02E+008 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 = 142.1821 E-12 cm3/molecule-sec Half-Life = 0.075 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.903 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 1.625E+005 Log Koc: 5.211 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 = 2.337 (BCF = 217.5) log Kow used: 3.94 (estimated) Volatilization from Water: Henry LC: 1.04E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.141E+016 hours (4.752E+014 days) Half-Life from Model Lake : 1.244E+017 hours (5.184E+015 days) Removal In Wastewater Treatment: Total removal: 27.40 percent Total biodegradation: 0.30 percent Total sludge adsorption: 27.10 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 1.04e-005 0.68 1000 Water 8.57 1.44e+003 1000 Soil 89.2 2.88e+003 1000 Sediment 2.22 1.3e+004 0 Persistence Time: 2.91e+003 hr
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