ChemSpider 2D Image | N-[(E)-(1,2-Dimethyl-1H-indol-3-yl)methylene]-4-(4-ethylpiperazin-1-yl)aniline | C23H28N4

N-[(E)-(1,2-Dimethyl-1H-indol-3-yl)methylene]-4-(4-ethylpiperazin-1-yl)aniline

  • Molecular FormulaC23H28N4
  • Average mass360.495 Da
  • Monoisotopic mass360.231384 Da
  • ChemSpider ID5668870

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(1,2-Dimethyl-1H-indol-3-yl)-N-[4-(4-ethyl-1-piperazinyl)phenyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-(1,2-Dimethyl-1H-indol-3-yl)-N-[4-(4-ethyl-1-piperazinyl)phenyl]methanimine [ACD/IUPAC Name]
(E)-1-(1,2-Diméthyl-1H-indol-3-yl)-N-[4-(4-éthyl-1-pipérazinyl)phényl]méthanimine [French] [ACD/IUPAC Name]
Benzenamine, N-[(1E)-(1,2-dimethyl-1H-indol-3-yl)methylene]-4-(4-ethyl-1-piperazinyl)- [ACD/Index Name]
N-[(E)-(1,2-Dimethyl-1H-indol-3-yl)methylene]-4-(4-ethylpiperazin-1-yl)aniline
(1,2-Dimethyl-1H-indol-3-ylmethylene)-[4-(4-ethyl-piperazin-1-yl)-phenyl]-amine
(E)-N-((1,2-dimethyl-1H-indol-3-yl)methylene)-4-(4-ethylpiperazin-1-yl)aniline
339312-40-2 [RN]
N-[(E)-(1,2-dimethyl-1H-indol-3-yl)methylidene]-4-(4-ethylpiperazin-1-yl)aniline

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 563.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.8±30.1 °C
    Index of Refraction: 1.615
    Molar Refractivity: 112.7±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.80
    ACD/LogD (pH 5.5): 2.10
    ACD/BCF (pH 5.5): 5.58
    ACD/KOC (pH 5.5): 21.84
    ACD/LogD (pH 7.4): 3.78
    ACD/BCF (pH 7.4): 266.14
    ACD/KOC (pH 7.4): 1042.24
    Polar Surface Area: 24 Å2
    Polarizability: 44.7±0.5 10-24cm3
    Surface Tension: 42.0±7.0 dyne/cm
    Molar Volume: 323.1±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) =  4.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  489.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.01E-010  (Modified Grain method)
    Subcooled liquid VP: 5.17E-008 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):  6.286
       log Kow used: 4.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.9092 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.61  (KowWin est)
  Log Kaw used:  -10.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2201
   Biowin2 (Non-Linear Model)     :   0.0025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8180  (months      )
   Biowin4 (Primary Survey Model) :   2.6831  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3034
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0290
 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):  6.89E-006 Pa (5.17E-008 mm Hg)
  Log Koa (Koawin est  ): 14.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.435 
       Octanol/air (Koa) model:  105 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.94 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 480.5697 E-12 cm3/molecule-sec
      Half-Life =     0.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.025 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.689E+006
      Log Koc:  6.228 

 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 = 2.851 (BCF = 709.1)
       log Kow used: 4.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.771E+008  hours   (1.988E+007 days)
    Half-Life from Model Lake : 5.205E+009  hours   (2.169E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              61.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    61.10  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       0.000242        0.534        1000       
   Water     7.49            1.44e+003    1000       
   Soil      83              2.88e+003    1000       
   Sediment  9.53            1.3e+004     0          
     Persistence Time: 3.12e+003 hr

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