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- Double-bond stereo
(E)-N-[4-(1-Naphthylmethyl)-1-piperazinyl]-1-(4-pyridinyl)methanimine
c1ccc2c(c1)cccc2CN3CCN(CC3)/N=C/c4ccncc4
InChI=1S/C21H22N4/c1-2-7-21-19(4-1)5-3-6-20(21)17-24-12-14-25(15-13-24)23-16-18-8-10-22-11-9-18/h1-11,16H,12-15,17H2/b23-16+
WIEWCVDFHPBMMK-XQNSMLJCSA-N
CSID:5274266, http://www.chemspider.com/Chemical-Structure.5274266.html (accessed 01:39, Jul 2, 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
No predicted properties have been calculated for this compound.
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.05 (Adapted Stein & Brown method) Melting Pt (deg C): 198.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.47E-009 (Modified Grain method) Subcooled liquid VP: 1.65E-007 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): 545.1 log Kow used: 2.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2394.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.970E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.90 (KowWin est) Log Kaw used: -12.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.255 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2304 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0000 (months ) Biowin4 (Primary Survey Model) : 3.0643 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2854 Biowin6 (MITI Non-Linear Model): 0.0027 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1017 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): 2.2E-005 Pa (1.65E-007 mm Hg) Log Koa (Koawin est ): 15.255 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 442 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.831 Mackay model : 0.916 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 173.9129 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.738 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.856E+006 Log Koc: 6.586 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 = 1.530 (BCF = 33.87) log Kow used: 2.90 (estimated) Volatilization from Water: Henry LC: 1.08E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.855E+010 hours (4.106E+009 days) Half-Life from Model Lake : 1.075E+012 hours (4.479E+010 days) Removal In Wastewater Treatment: Total removal: 4.92 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.81 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 4.51e-007 1.48 1000 Water 11.2 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 0.223 1.3e+004 0 Persistence Time: 2.63e+003 hr
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