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4-(1-Cyano-2-methylpropyl)anilinium
CC(C)C(C#N)c1ccc(cc1)[NH3+]
InChI=1S/C11H14N2/c1-8(2)11(7-12)9-3-5-10(13)6-4-9/h3-6,8,11H,13H2,1-2H3/p+1
YGBYYJNRQSYRBG-UHFFFAOYSA-O
CSID:12279649, http://www.chemspider.com/Chemical-Structure.12279649.html (accessed 13:22, Apr 24, 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) = 1.97 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.46 (Adapted Stein & Brown method) Melting Pt (deg C): 84.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000206 (Modified Grain method) Subcooled liquid VP: 0.000769 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): 660.5 log Kow used: 1.97 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2809.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.04E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.151E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.97 (KowWin est) Log Kaw used: -7.079 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.049 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7378 Biowin2 (Non-Linear Model) : 0.9634 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5968 (weeks-months) Biowin4 (Primary Survey Model) : 3.4228 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0810 Biowin6 (MITI Non-Linear Model): 0.0565 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1154 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): 0.103 Pa (0.000769 mm Hg) Log Koa (Koawin est ): 9.049 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.93E-005 Octanol/air (Koa) model: 0.000275 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00106 Mackay model : 0.00234 Octanol/air (Koa) model: 0.0215 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 132.7129 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.967 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0017 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 247 Log Koc: 2.393 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 = 0.818 (BCF = 6.579) log Kow used: 1.97 (estimated) Volatilization from Water: Henry LC: 2.04E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.789E+005 hours (1.579E+004 days) Half-Life from Model Lake : 4.133E+006 hours (1.722E+005 days) Removal In Wastewater Treatment: Total removal: 2.22 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.12 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 0.0168 1.93 1000 Water 24.7 900 1000 Soil 75.2 1.8e+003 1000 Sediment 0.0921 8.1e+003 0 Persistence Time: 1.27e+003 hr
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