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- Double-bond stereo
2-{5-[(E)-2-(1H-Benzimidazol-2-yl)-2-cyanovinyl]-2-furyl}benzoic acid
c1ccc(c(c1)c2ccc(o2)/C=C(\C#N)/c3[nH]c4ccccc4n3)C(=O)O
InChI=1S/C21H13N3O3/c22-12-13(20-23-17-7-3-4-8-18(17)24-20)11-14-9-10-19(27-14)15-5-1-2-6-16(15)21(25)26/h1-11H,(H,23,24)(H,25,26)/b13-11+
OXMPHBICAHAOIC-ACCUITESSA-N
CSID:4453061, http://www.chemspider.com/Chemical-Structure.4453061.html (accessed 02:29, May 7, 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) = 3.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 660.10 (Adapted Stein & Brown method) Melting Pt (deg C): 287.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-015 (Modified Grain method) Subcooled liquid VP: 1.93E-012 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): 3.101 log Kow used: 3.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4394 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles-acid Imidazoles-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.589E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.52 (KowWin est) Log Kaw used: -14.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.448 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0622 Biowin2 (Non-Linear Model) : 0.9935 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4194 (weeks-months) Biowin4 (Primary Survey Model) : 3.2776 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1920 Biowin6 (MITI Non-Linear Model): 0.0214 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0738 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): 2.57E-010 Pa (1.93E-012 mm Hg) Log Koa (Koawin est ): 18.448 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.17E+004 Octanol/air (Koa) model: 6.89E+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 = 115.6716 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.110 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.260000 E-17 cm3/molecule-sec Half-Life = 0.910 Days (at 7E11 mol/cm3) Half-Life = 21.829 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 1.507E+004 Log Koc: 4.178 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 = 0.500 (BCF = 3.162) log Kow used: 3.52 (estimated) Volatilization from Water: Henry LC: 2.89E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.819E+013 hours (1.591E+012 days) Half-Life from Model Lake : 4.166E+014 hours (1.736E+013 days) Removal In Wastewater Treatment: Total removal: 13.49 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.31 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 0.000205 2.01 1000 Water 11.6 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.88 8.1e+003 0 Persistence Time: 1.84e+003 hr
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