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2-Amino-3-cyano-6-(4-methoxyphenyl)-4-phenylpyridinium
N#Cc1c(cc([nH+]c1N)c2ccc(OC)cc2)c3ccccc3
InChI=1S/C19H15N3O/c1-23-15-9-7-14(8-10-15)18-11-16(13-5-3-2-4-6-13)17(12-20)19(21)22-18/h2-11H,1H3,(H2,21,22)/p+1
DDIVVCFYDLQKQB-UHFFFAOYSA-O
CSID:5532083, http://www.chemspider.com/Chemical-Structure.5532083.html (accessed 14:28, Jun 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) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 501.42 (Adapted Stein & Brown method) Melting Pt (deg C): 213.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.51E-010 (Modified Grain method) Subcooled liquid VP: 2.53E-008 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): 1.58 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21.96 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.40E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.299E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -12.464 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.704 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7828 Biowin2 (Non-Linear Model) : 0.9797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0656 (months ) Biowin4 (Primary Survey Model) : 3.3027 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0261 Biowin6 (MITI Non-Linear Model): 0.0062 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5617 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): 3.37E-006 Pa (2.53E-008 mm Hg) Log Koa (Koawin est ): 16.704 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.889 Octanol/air (Koa) model: 1.24E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.97 Mackay model : 0.986 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.7476 E-12 cm3/molecule-sec Half-Life = 0.385 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.978 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.811E+004 Log Koc: 4.449 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 = 2.562 (BCF = 364.5) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 8.4E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.21E+011 hours (5.041E+009 days) Half-Life from Model Lake : 1.32E+012 hours (5.5E+010 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 1.93e-006 9.25 1000 Water 8.16 1.44e+003 1000 Soil 87.5 2.88e+003 1000 Sediment 4.37 1.3e+004 0 Persistence Time: 2.99e+003 hr
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