ChemSpider 2D Image | MFCD02076452 | C21H26ClN3O2

MFCD02076452

  • Molecular FormulaC21H26ClN3O2
  • Average mass387.903 Da
  • Monoisotopic mass387.171356 Da
  • ChemSpider ID4504713

  • Double-bond stereo - Double-bond stereo

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(E)-N-[4-(2-Chlorbenzyl)-1-piperazinyl]-1-(4-ethoxy-3-methoxyphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-[4-(2-Chlorobenzyl)-1-piperazinyl]-1-(4-ethoxy-3-methoxyphenyl)methanimine [ACD/IUPAC Name]
(E)-N-[4-(2-Chlorobenzyl)-1-pipérazinyl]-1-(4-éthoxy-3-méthoxyphényl)méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, 4-[(2-chlorophenyl)methyl]-N-[(1E)-(4-ethoxy-3-methoxyphenyl)methylene]- [ACD/Index Name]
4-(2-Chlorobenzyl)-N-[(E)-(4-ethoxy-3-methoxyphenyl)methylene]piperazin-1-amine
MFCD02076452
(E)-N-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-1-(4-ethoxy-3-methoxyphenyl)methanimine
[4-(2-Chloro-benzyl)-piperazin-1-yl]-(4-ethoxy-3-methoxy-benzylidene)-amine
315207-43-3 [RN]
4-((1E)-2-{4-[(2-chlorophenyl)methyl]piperazinyl}-2-azavinyl)-1-ethoxy-2-methoxybenzene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0008429.P001 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 523.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.7±3.0 kJ/mol
    Flash Point: 270.5±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 109.7±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 2.81
    ACD/BCF (pH 5.5): 51.76
    ACD/KOC (pH 5.5): 349.57
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 299.98
    ACD/KOC (pH 7.4): 2026.03
    Polar Surface Area: 37 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 331.9±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.26E-009  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  2.573
       log Kow used: 3.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.362 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 :   2.90E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.483E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.69  (KowWin est)
  Log Kaw used:  -10.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4390
   Biowin2 (Non-Linear Model)     :   0.0961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7643  (months      )
   Biowin4 (Primary Survey Model) :   2.9890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0089
   Biowin6 (MITI Non-Linear Model):   0.0091
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5405
 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):  2.04E-005 Pa (1.53E-007 mm Hg)
  Log Koa (Koawin est  ): 14.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.147 
       Octanol/air (Koa) model:  101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.842 
       Mackay model           :  0.922 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.1670 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.882 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.366E+005
      Log Koc:  5.730 

 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 = 2.140 (BCF = 138.2)
       log Kow used: 3.69 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.976E+009  hours   (1.657E+008 days)
    Half-Life from Model Lake : 4.338E+010  hours   (1.807E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.13  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.90  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       1.19e-005       1.49         1000       
   Water     8.9             1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

    Click to predict properties on the Chemicalize site


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