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5-Amino-6-cyano-7-(3-methyl-2-thienyl)-2-phenyl-1,7-dihydropyrano[2,3-d]imidazol-3-ium
Cc1ccsc1C2c3c([nH+]c([nH]3)c4ccccc4)OC(=C2C#N)N
InChI=1S/C18H14N4OS/c1-10-7-8-24-15(10)13-12(9-19)16(20)23-18-14(13)21-17(22-18)11-5-3-2-4-6-11/h2-8,13H,20H2,1H3,(H,21,22)/p+1
RKUGYJCTILBCDR-UHFFFAOYSA-O
CSID:2943877, http://www.chemspider.com/Chemical-Structure.2943877.html (accessed 05:32, 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) = 2.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.50 (Adapted Stein & Brown method) Melting Pt (deg C): 260.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.57E-013 (Modified Grain method) Subcooled liquid VP: 5.97E-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): 196.6 log Kow used: 2.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 225.08 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Allylic/Vinyl Nitriles Vinyl/Allyl Ethers Thiophenes Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.514E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.73 (KowWin est) Log Kaw used: -11.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.638 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4185 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2164 (months ) Biowin4 (Primary Survey Model) : 3.2883 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1067 Biowin6 (MITI Non-Linear Model): 0.0116 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2884 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): 7.96E-009 Pa (5.97E-011 mm Hg) Log Koa (Koawin est ): 14.638 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 377 Octanol/air (Koa) model: 107 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 = 102.9621 E-12 cm3/molecule-sec Half-Life = 0.104 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.247 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.284375 E-17 cm3/molecule-sec Half-Life = 4.030 Days (at 7E11 mol/cm3) Half-Life = 96.717 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 : 2.412E+004 Log Koc: 4.382 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 = 1.406 (BCF = 25.45) log Kow used: 2.73 (estimated) Volatilization from Water: Henry LC: 3.02E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.545E+010 hours (1.477E+009 days) Half-Life from Model Lake : 3.867E+011 hours (1.611E+010 days) Removal In Wastewater Treatment: Total removal: 3.95 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.84 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 0.00406 2.43 1000 Water 12.7 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 0.173 1.3e+004 0 Persistence Time: 2.44e+003 hr
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