ChemSpider 2D Image | N-(4-Methoxyphenyl)-N'-[2-(1-piperazinyl)ethyl]ethanediamide | C15H22N4O3

N-(4-Methoxyphenyl)-N'-[2-(1-piperazinyl)ethyl]ethanediamide

  • Molecular FormulaC15H22N4O3
  • Average mass306.360 Da
  • Monoisotopic mass306.169189 Da
  • ChemSpider ID1470875

More details:

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

Ethanediamide, N1-(4-methoxyphenyl)-N2-[2-(1-piperazinyl)ethyl]- [ACD/Index Name]
N-(4-Methoxyphenyl)-N'-[2-(1-piperazinyl)ethyl]ethandiamid [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-N'-[2-(1-piperazinyl)ethyl]ethanediamide [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-N'-[2-(1-pipérazinyl)éthyl]éthanediamide [French] [ACD/IUPAC Name]
N-(4-methoxyphenyl)-N'-[2-(piperazin-1-yl)ethyl]ethanediamide
339088-39-0 [RN]
N-(4-Methoxy-phenyl)-N'-(2-piperazin-1-yl-ethyl)-oxalamide
N'-(4-methoxyphenyl)-N-(2-piperazin-1-ylethyl)oxamide
N-(4-METHOXYPHENYL)-N`-[2-(PIPERAZIN-1-YL)ETHYL]ETHANEDIAMIDE

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.568
    Molar Refractivity: 83.5±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 0.32
    ACD/LogD (pH 5.5): -2.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.54
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 33.1±0.5 10-24cm3
    Surface Tension: 49.0±3.0 dyne/cm
    Molar Volume: 255.0±3.0 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) =  -0.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.01E-012  (Modified Grain method)
    Subcooled liquid VP: 1.65E-009 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):  1688
       log Kow used: -0.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.93E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.152E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.57  (KowWin est)
  Log Kaw used:  -17.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.822
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1025
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1252  (months      )
   Biowin4 (Primary Survey Model) :   3.6490  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4087
   Biowin6 (MITI Non-Linear Model):   0.1147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9086
 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):  2.2E-007 Pa (1.65E-009 mm Hg)
  Log Koa (Koawin est  ): 16.822
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.6 
       Octanol/air (Koa) model:  1.63E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.3594 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.557 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.95
      Log Koc:  1.740 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.57 (estimated)

 Volatilization from Water:
    Henry LC:  9.93E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.032E+016  hours   (4.3E+014 days)
    Half-Life from Model Lake : 1.126E+017  hours   (4.691E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       9.68e-010       1.11         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0961          1.3e+004     0          
     Persistence Time: 1.17e+003 hr

    Click to predict properties on the Chemicalize site


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