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1-Benzyl-4-[(2-cyano-4-nitrophenyl)amino]piperidinium
[O-][N+](=O)c1ccc(c(C#N)c1)NC3CC[NH+](Cc2ccccc2)CC3
InChI=1S/C19H20N4O2/c20-13-16-12-18(23(24)25)6-7-19(16)21-17-8-10-22(11-9-17)14-15-4-2-1-3-5-15/h1-7,12,17,21H,8-11,14H2/p+1
FYDUWIVAIZWRTC-UHFFFAOYSA-O
CSID:7569410, http://www.chemspider.com/Chemical-Structure.7569410.html (accessed 04:08, Jun 23, 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) = 1.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 642.36 (Adapted Stein & Brown method) Melting Pt (deg C): 279.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-017 (Modified Grain method) Subcooled liquid VP: 6.67E-015 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): 1978 log Kow used: 1.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.196 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.334E-021 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.54 (KowWin est) Log Kaw used: -22.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.668 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5830 Biowin2 (Non-Linear Model) : 0.6297 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0034 (months ) Biowin4 (Primary Survey Model) : 2.9043 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3704 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9475 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): 8.89E-013 Pa (6.67E-015 mm Hg) Log Koa (Koawin est ): 23.668 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.37E+006 Octanol/air (Koa) model: 1.14E+011 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 = 132.6315 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.968 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 1.227E+005 Log Koc: 5.089 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 = 0.485 (BCF = 3.057) log Kow used: 1.54 (estimated) Volatilization from Water: Henry LC: 1.82E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.909E+020 hours (2.462E+019 days) Half-Life from Model Lake : 6.446E+021 hours (2.686E+020 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.89 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 4.34e-009 1.94 1000 Water 33.7 1.44e+003 1000 Soil 66.2 2.88e+003 1000 Sediment 0.0887 1.3e+004 0 Persistence Time: 1.52e+003 hr
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