- Charge
4-Cyanoanilinium
c1cc(ccc1C#N)[NH3+]
InChI=1S/C7H6N2/c8-5-6-1-3-7(9)4-2-6/h1-4H,9H2/p+1
YBAZINRZQSAIAY-UHFFFAOYSA-O
CSID:4052953, http://www.chemspider.com/Chemical-Structure.4052953.html (accessed 10:40, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.51 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.25 (Adapted Stein & Brown method) Melting Pt (deg C): 164.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.55E-007 (Modified Grain method) Subcooled liquid VP: 9.69E-006 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): 1e+006 log Kow used: -2.51 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 377.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.71E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.566E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.51 (KowWin est) Log Kaw used: -13.155 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9978 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8535 (weeks ) Biowin4 (Primary Survey Model) : 3.6106 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4529 Biowin6 (MITI Non-Linear Model): 0.5139 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0167 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): 0.00129 Pa (9.69E-006 mm Hg) Log Koa (Koawin est ): 10.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00232 Octanol/air (Koa) model: 0.0108 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0774 Mackay model : 0.157 Octanol/air (Koa) model: 0.464 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.0736 E-12 cm3/molecule-sec Half-Life = 145.312 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.117 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 26.56 Log Koc: 1.424 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: -2.51 (estimated) Volatilization from Water: Henry LC: 1.71E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.737E+011 hours (1.557E+010 days) Half-Life from Model Lake : 4.077E+012 hours (1.699E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.46e-008 3.49e+003 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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