ChemSpider 2D Image | N-[(E)-(4-Butoxyphenyl)methylene]-4-methylpiperazin-1-amine | C16H25N3O

N-[(E)-(4-Butoxyphenyl)methylene]-4-methylpiperazin-1-amine

  • Molecular FormulaC16H25N3O
  • Average mass275.389 Da
  • Monoisotopic mass275.199768 Da
  • ChemSpider ID4500154

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-1-(4-Butoxyphenyl)-N-(4-methyl-1-piperazinyl)methanimin [German] [ACD/IUPAC Name]
(E)-1-(4-Butoxyphenyl)-N-(4-methyl-1-piperazinyl)methanimine [ACD/IUPAC Name]
(E)-1-(4-Butoxyphényl)-N-(4-méthyl-1-pipérazinyl)méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1E)-(4-butoxyphenyl)methylene]-4-methyl- [ACD/Index Name]
N-[(E)-(4-Butoxyphenyl)methylene]-4-methylpiperazin-1-amine
(4-Butoxy-benzylidene)-(4-methyl-piperazin-1-yl)-amine
(E)-1-(4-butoxyphenyl)-N-(4-methylpiperazin-1-yl)methanimine
1-(4-BUTOXYPHENYL)-N-(4-METHYLPIPERAZIN-1-YL)METHANIMINE
79072-23-4 [RN]
N-(4-butoxybenzylidene)-4-methyl-1-piperazinamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0033191.P001 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 412.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.5±3.0 kJ/mol
    Flash Point: 203.5±28.7 °C
    Index of Refraction: 1.542
    Molar Refractivity: 83.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.06
    ACD/LogD (pH 7.4): 1.77
    ACD/BCF (pH 7.4): 8.49
    ACD/KOC (pH 7.4): 97.39
    Polar Surface Area: 28 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 37.7±7.0 dyne/cm
    Molar Volume: 264.2±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.81E-006  (Modified Grain method)
    Subcooled liquid VP: 5.19E-005 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):  75.61
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1936.3 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 :   1.44E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.305E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -8.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6515
   Biowin2 (Non-Linear Model)     :   0.7246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5760  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5086  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2543
   Biowin6 (MITI Non-Linear Model):   0.1273
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2883
 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):  0.00692 Pa (5.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000434 
       Octanol/air (Koa) model:  0.0234 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0154 
       Mackay model           :  0.0335 
       Octanol/air (Koa) model:  0.652 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.1630 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.855 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0245 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.606E+004
      Log Koc:  4.557 

 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 = 1.421 (BCF = 26.37)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.747E+006  hours   (2.811E+005 days)
    Half-Life from Model Lake : 7.361E+007  hours   (3.067E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       0.00114         1.71         1000       
   Water     14.2            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.189           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

    Click to predict properties on the Chemicalize site


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