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

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

  • Molecular FormulaC28H33N5O3
  • Average mass487.593 Da
  • Monoisotopic mass487.258331 Da
  • ChemSpider ID13146151

More details:

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

Ethanediamide, N1-[2-(4-methoxyphenyl)ethyl]-N2-[2-(4-phenyl-1-piperazinyl)-2-(3-pyridinyl)ethyl]- [ACD/Index Name]
N-[2-(4-Methoxyphenyl)ethyl]-N'-[2-(4-phenyl-1-piperazinyl)-2-(3-pyridinyl)ethyl]ethandiamid [German] [ACD/IUPAC Name]
N-[2-(4-Methoxyphenyl)ethyl]-N'-[2-(4-phenyl-1-piperazinyl)-2-(3-pyridinyl)ethyl]ethanediamide [ACD/IUPAC Name]
N-[2-(4-Méthoxyphényl)éthyl]-N'-[2-(4-phényl-1-pipérazinyl)-2-(3-pyridinyl)éthyl]éthanediamide [French] [ACD/IUPAC Name]
N-[2-(4-METHOXYPHENYL)ETHYL]-N`-[2-(4-PHENYLPIPERAZIN-1-YL)-2-(PYRIDIN-3-YL)ETHYL]ETHANEDIAMIDE
N1-(4-methoxyphenethyl)-N2-(2-(4-phenylpiperazin-1-yl)-2-(pyridin-3-yl)ethyl)oxalamide

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: 1.603
Molar Refractivity: 138.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 12.47
ACD/KOC (pH 5.5): 130.35
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.04
ACD/KOC (pH 7.4): 690.37
Polar Surface Area: 87 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 404.1±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) =  2.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  721.07  (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):  98.57
       log Kow used: 2.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.582E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.62  (KowWin est)
  Log Kaw used:  -21.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.647
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6853
   Biowin2 (Non-Linear Model)     :   0.5020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1785  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9738  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2736
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2491
 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  ): 23.647
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.96E+005 
       Octanol/air (Koa) model:  1.09E+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 = 326.9578 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.554 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    :  2.046E+005
      Log Koc:  5.311 

 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 = 1.320 (BCF = 20.9)
       log Kow used: 2.62 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.621E+019  hours   (2.342E+018 days)
    Half-Life from Model Lake : 6.132E+020  hours   (2.555E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               3.49  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.38  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       2.99e-009       0.785        1000       
   Water     10.5            4.32e+003    1000       
   Soil      89.4            8.64e+003    1000       
   Sediment  0.121           3.89e+004    0          
     Persistence Time: 5.17e+003 hr

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