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ChemSpider 2D Image | N-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl}-N'-(4-methylbenzyl)ethanediamide | C28H33N5O3

N-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl}-N'-(4-methylbenzyl)ethanediamide

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID13146190

More details:

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

Ethanediamide, N1-[2-[4-(2-methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl]-N2-[(4-methylphenyl)methyl]- [ACD/Index Name]
N-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl}-N'-(4-methylbenzyl)ethandiamid [German] [ACD/IUPAC Name]
N-{2-[4-(2-Methoxyphenyl)-1-piperazinyl]-2-(3-pyridinyl)ethyl}-N'-(4-methylbenzyl)ethanediamide [ACD/IUPAC Name]
N-{2-[4-(2-Méthoxyphényl)-1-pipérazinyl]-2-(3-pyridinyl)éthyl}-N'-(4-méthylbenzyl)éthanediamide [French] [ACD/IUPAC Name]
N`-{2-[4-(2-METHOXYPHENYL)PIPERAZIN-1-YL]-2-(PYRIDIN-3-YL)ETHYL}-N-[(4-METHYLPHENYL)METHYL]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: 1.605
Molar Refractivity: 139.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 2.94
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 2.96
ACD/KOC (pH 5.5): 30.33
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 60.91
ACD/KOC (pH 7.4): 624.09
Polar Surface Area: 87 Å2
Polarizability: 55.1±0.5 10-24cm3
Surface Tension: 53.5±3.0 dyne/cm
Molar Volume: 403.9±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  315.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-017  (Modified Grain method)
    Subcooled liquid VP: 4.54E-014 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):  88.26
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61318 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.766E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -21.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.785
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5572
   Biowin2 (Non-Linear Model)     :   0.1429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1565  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9689  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2898
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6551
 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):  6.05E-012 Pa (4.54E-014 mm Hg)
  Log Koa (Koawin est  ): 23.785
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+005 
       Octanol/air (Koa) model:  1.5E+011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 285.2833 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.995 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.834E+005
      Log Koc:  5.263 

 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 = 1.363 (BCF = 23.09)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.734E+019  hours   (2.806E+018 days)
    Half-Life from Model Lake : 7.346E+020  hours   (3.061E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       2.39e-009       0.9          1000       
   Water     9.73            4.32e+003    1000       
   Soil      90.1            8.64e+003    1000       
   Sediment  0.128           3.89e+004    0          
     Persistence Time: 5.4e+003 hr

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