ChemSpider 2D Image | (E)-1-(1-Methyl-1H-pyrrol-2-yl)-N-[4-(1-naphthylmethyl)-1-piperazinyl]methanimine | C21H24N4

(E)-1-(1-Methyl-1H-pyrrol-2-yl)-N-[4-(1-naphthylmethyl)-1-piperazinyl]methanimine

  • Molecular FormulaC21H24N4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5275077

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(1-Methyl-1H-pyrrol-2-yl)-N-[4-(1-naphthylmethyl)-1-piperazinyl]methanimin [German] [ACD/IUPAC Name]
(E)-1-(1-Methyl-1H-pyrrol-2-yl)-N-[4-(1-naphthylmethyl)-1-piperazinyl]methanimine [ACD/IUPAC Name]
(E)-1-(1-Méthyl-1H-pyrrol-2-yl)-N-[4-(1-naphtylméthyl)-1-pipérazinyl]méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1E)-(1-methyl-1H-pyrrol-2-yl)methylene]-4-(1-naphthalenylmethyl)- [ACD/Index Name]
MFCD01914611 [MDL number]
N-[(E)-(1-methyl-1H-pyrrol-2-yl)methylidene]-4-(1-naphthylmethyl)-1-piperazinamine
(1E)-1-(1-METHYL-1H-PYRROL-2-YL)-N-{4-[(NAPHTHALEN-1-YL)METHYL]PIPERAZIN-1-YL}METHANIMINE
(1E)-1-(1-METHYLPYRROL-2-YL)-N-[4-(NAPHTHALEN-1-YLMETHYL)PIPERAZIN-1-YL]METHANIMINE
(E)-1-(1-methylpyrrol-2-yl)-N-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanimine
1-[(1E)-2-(1-methylpyrrol-2-yl)-1-azavinyl]-4-(naphthylmethyl)piperazine
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    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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  7.827
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  99.421 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 :   2.95E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.721E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -10.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3840
   Biowin2 (Non-Linear Model)     :   0.0192
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2097  (months      )
   Biowin4 (Primary Survey Model) :   3.0801  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2657
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7269
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 14.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  67.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 373.1711 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.637 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.457E+006
      Log Koc:  6.539 

 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 = 2.008 (BCF = 102)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.619E+009  hours   (1.508E+008 days)
    Half-Life from Model Lake : 3.948E+010  hours   (1.645E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       9.74e-006       0.688        1000       
   Water     9.17            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.83            1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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