ChemSpider 2D Image | N-{2-(2-Furyl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl}-N'-(4-pyridinylmethyl)ethanediamide | C25H29N5O4

N-{2-(2-Furyl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl}-N'-(4-pyridinylmethyl)ethanediamide

  • Molecular FormulaC25H29N5O4
  • Average mass463.529 Da
  • Monoisotopic mass463.221954 Da
  • ChemSpider ID17323588

More details:

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

Ethanediamide, N1-[2-(2-furanyl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl]-N2-(4-pyridinylmethyl)- [ACD/Index Name]
N-{2-(2-Furyl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl}-N'-(4-pyridinylmethyl)ethandiamid [German] [ACD/IUPAC Name]
N-{2-(2-Furyl)-2-[4-(4-methoxyphenyl)-1-piperazinyl]ethyl}-N'-(4-pyridinylmethyl)ethanediamide [ACD/IUPAC Name]
N-{2-(2-Furyl)-2-[4-(4-méthoxyphényl)-1-pipérazinyl]éthyl}-N'-(4-pyridinylméthyl)éthanediamide [French] [ACD/IUPAC Name]
877634-18-9 [RN]
N'-[2-(2-furyl)-2-[4-(4-methoxyphenyl)piperazino]ethyl]-N-(4-pyridylmethyl)oxamide
N-[2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-N'-[(pyridin-4-yl)methyl]ethanediamide
N1-(2-(furan-2-yl)-2-(4-(4-methoxyphenyl)piperazin-1-yl)ethyl)-N2-(pyridin-4-ylmethyl)oxalamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.599
Molar Refractivity: 126.5±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.19
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.13
ACD/KOC (pH 7.4): 121.04
Polar Surface Area: 100 Å2
Polarizability: 50.2±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 370.4±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.67E-016  (Modified Grain method)
    Subcooled liquid VP: 3.23E-013 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):  1272
       log Kow used: 1.50 (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 :   1.73E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.280E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -21.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.650
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5140
   Biowin2 (Non-Linear Model)     :   0.1164
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2845  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0722  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2679
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1879
 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):  4.31E-011 Pa (3.23E-013 mm Hg)
  Log Koa (Koawin est  ): 22.650
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E+004 
       Octanol/air (Koa) model:  1.1E+010 
   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 = 351.2969 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.922 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  6.013E+004
      Log Koc:  4.779 

 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 = 0.457 (BCF = 2.862)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.286E+019  hours   (3.036E+018 days)
    Half-Life from Model Lake : 7.949E+020  hours   (3.312E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       7.16e-010       0.731        1000       
   Water     37.3            4.32e+003    1000       
   Soil      62.6            8.64e+003    1000       
   Sediment  0.0976          3.89e+004    0          
     Persistence Time: 2.07e+003 hr

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