- Double-bond stereo
(E)-1-(2,5-Dimethoxyphenyl)-N-[4-(4-methylbenzyl)-1-piperazinyl]methanimine
Cc1ccc(cc1)CN2CCN(CC2)/N=C/c3cc(ccc3OC)OC
InChI=1S/C21H27N3O2/c1-17-4-6-18(7-5-17)16-23-10-12-24(13-11-23)22-15-19-14-20(25-2)8-9-21(19)26-3/h4-9,14-15H,10-13,16H2,1-3H3/b22-15+
RVSVSGNHGWEPSX-PXLXIMEGSA-N
CSID:4660928, http://www.chemspider.com/Chemical-Structure.4660928.html (accessed 09:15, Apr 18, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.62 (Adapted Stein & Brown method) Melting Pt (deg C): 188.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.74E-009 (Modified Grain method) Subcooled liquid VP: 4.48E-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): 4.807 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.317 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 : 3.25E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.456E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -10.877 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.497 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6925 Biowin2 (Non-Linear Model) : 0.6985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9722 (months ) Biowin4 (Primary Survey Model) : 3.1355 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0795 Biowin6 (MITI Non-Linear Model): 0.0265 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5360 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): 5.97E-005 Pa (4.48E-007 mm Hg) Log Koa (Koawin est ): 14.497 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0502 Octanol/air (Koa) model: 77.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.645 Mackay model : 0.801 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 171.4897 E-12 cm3/molecule-sec Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.748 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.85E+005 Log Koc: 5.455 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 = 2.085 (BCF = 121.7) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 3.25E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.387E+009 hours (1.411E+008 days) Half-Life from Model Lake : 3.695E+010 hours (1.54E+009 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 5.43e-006 1.5 1000 Water 9 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 1.05 1.3e+004 0 Persistence Time: 2.85e+003 hr
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