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- Double-bond stereo
5-{3-[(Z)-2-(1H-Benzimidazol-2-yl)-2-cyanovinyl]-2,5-dimethyl-1H-pyrrol-1-yl}isophthalic acid
Cc1cc(c(n1c2cc(cc(c2)C(=O)O)C(=O)O)C)/C=C(/C#N)\c3[nH]c4ccccc4n3
InChI=1S/C24H18N4O4/c1-13-7-15(8-18(12-25)22-26-20-5-3-4-6-21(20)27-22)14(2)28(13)19-10-16(23(29)30)9-17(11-19)24(31)32/h3-11H,1-2H3,(H,26,27)(H,29,30)(H,31,32)/b18-8-
CTKZTWNBAHUHSD-LSCVHKIXSA-N
CSID:4694467, http://www.chemspider.com/Chemical-Structure.4694467.html (accessed 18:57, May 16, 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) = 4.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 769.54 (Adapted Stein & Brown method) Melting Pt (deg C): 338.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.06E-019 (Modified Grain method) Subcooled liquid VP: 2.21E-015 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): 0.219 log Kow used: 4.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.01999 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 : 5.67E-026 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.553E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.35 (KowWin est) Log Kaw used: -23.635 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 27.985 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3146 Biowin2 (Non-Linear Model) : 0.9995 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2005 (months ) Biowin4 (Primary Survey Model) : 3.0457 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4239 Biowin6 (MITI Non-Linear Model): 0.0449 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2133 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): 2.95E-013 Pa (2.21E-015 mm Hg) Log Koa (Koawin est ): 27.985 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.02E+007 Octanol/air (Koa) model: 2.37E+015 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 = 249.0616 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.515 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 : 2.035E+005 Log Koc: 5.308 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: 4.35 (estimated) Volatilization from Water: Henry LC: 5.67E-026 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.132E+022 hours (8.885E+020 days) Half-Life from Model Lake : 2.326E+023 hours (9.692E+021 days) Removal In Wastewater Treatment: Total removal: 47.97 percent Total biodegradation: 0.46 percent Total sludge adsorption: 47.51 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 3.01e-010 0.984 1000 Water 7.97 1.44e+003 1000 Soil 86.5 2.88e+003 1000 Sediment 5.54 1.3e+004 0 Persistence Time: 3.03e+003 hr
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