- Double-bond stereo
(1E,2E)-N-[4-(4-Chlorobenzyl)-1-piperazinyl]-3-phenyl-2-propen-1-imine
Clc1ccc(cc1)CN3CCN(\N=C\C=C\c2ccccc2)CC3
InChI=1S/C20H22ClN3/c21-20-10-8-19(9-11-20)17-23-13-15-24(16-14-23)22-12-4-7-18-5-2-1-3-6-18/h1-12H,13-17H2/b7-4+,22-12+
QFTORSSAYNMKPR-XJLPLWBLSA-N
CSID:5279328, http://www.chemspider.com/Chemical-Structure.5279328.html (accessed 12:56, Apr 19, 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) = 4.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 438.20 (Adapted Stein & Brown method) Melting Pt (deg C): 170.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.99E-008 (Modified Grain method) Subcooled liquid VP: 9.63E-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): 1.458 log Kow used: 4.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 28.883 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 : 4.54E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.171E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.32 (KowWin est) Log Kaw used: -8.731 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.051 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3262 Biowin2 (Non-Linear Model) : 0.0140 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0087 (months ) Biowin4 (Primary Survey Model) : 2.9089 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3188 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0820 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): 0.000128 Pa (9.63E-007 mm Hg) Log Koa (Koawin est ): 13.051 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0234 Octanol/air (Koa) model: 2.76 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.458 Mackay model : 0.651 Octanol/air (Koa) model: 0.995 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 179.2666 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 186.8666 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.687 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-] Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.874E+006 Log Koc: 6.273 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 = 2.626 (BCF = 423.1) log Kow used: 4.32 (estimated) Volatilization from Water: Henry LC: 4.54E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.377E+007 hours (9.906E+005 days) Half-Life from Model Lake : 2.594E+008 hours (1.081E+007 days) Removal In Wastewater Treatment: Total removal: 46.35 percent Total biodegradation: 0.45 percent Total sludge adsorption: 45.90 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 0.000422 1.06 1000 Water 8.09 1.44e+003 1000 Soil 86.7 2.88e+003 1000 Sediment 5.24 1.3e+004 0 Persistence Time: 2.98e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight