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Cyano-N-(cyanomethyl)-N-{[(2E)-6-hydroxy-3-oxo-2-(2-thienylmethylene)-2,3-dihydro-1-benzofuran-7-yl]methyl}methanaminium
c1cc(sc1)/C=C/2\C(=O)c3ccc(c(c3O2)C[NH+](CC#N)CC#N)O
InChI=1S/C18H13N3O3S/c19-5-7-21(8-6-20)11-14-15(22)4-3-13-17(23)16(24-18(13)14)10-12-2-1-9-25-12/h1-4,9-10,22H,7-8,11H2/p+1/b16-10+
ZKKFQXYEIXGKPH-MHWRWJLKSA-O
CSID:1430444, http://www.chemspider.com/Chemical-Structure.1430444.html (accessed 03:23, Jun 1, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 562.78 (Adapted Stein & Brown method) Melting Pt (deg C): 241.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.91E-013 (Modified Grain method) Subcooled liquid VP: 6.47E-011 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): 4995 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21405 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Vinyl/Allyl Ketones Vinyl/Allyl Ethers Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.694E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -19.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2436 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9789 (months ) Biowin4 (Primary Survey Model) : 3.0170 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1929 Biowin6 (MITI Non-Linear Model): 0.0183 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8780 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): 8.63E-009 Pa (6.47E-011 mm Hg) Log Koa (Koawin est ): 20.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 348 Octanol/air (Koa) model: 1.97E+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 = 242.5420 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.529 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 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 : 1.23E+004 Log Koc: 4.090 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 = -0.270 (BCF = 0.5366) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 1.36E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.07E+017 hours (3.362E+016 days) Half-Life from Model Lake : 8.803E+018 hours (3.668E+017 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 2.58e-010 0.754 1000 Water 31.2 1.44e+003 1000 Soil 68.7 2.88e+003 1000 Sediment 0.0883 1.3e+004 0 Persistence Time: 1.59e+003 hr
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