ChemSpider 2D Image | N-Benzyl-N'-{2-[4-(2-furoyl)-1-piperazinyl]ethyl}ethanediamide | C20H24N4O4

N-Benzyl-N'-{2-[4-(2-furoyl)-1-piperazinyl]ethyl}ethanediamide

  • Molecular FormulaC20H24N4O4
  • Average mass384.429 Da
  • Monoisotopic mass384.179749 Da
  • ChemSpider ID2406017

More details:

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

Ethanediamide, N1-[2-[4-(2-furanylcarbonyl)-1-piperazinyl]ethyl]-N2-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N'-{2-[4-(2-furoyl)-1-piperazinyl]ethyl}ethandiamid [German] [ACD/IUPAC Name]
N-Benzyl-N'-{2-[4-(2-furoyl)-1-piperazinyl]ethyl}ethanediamide [ACD/IUPAC Name]
N-Benzyl-N'-{2-[4-(2-furoyl)-1-pipérazinyl]éthyl}éthanediamide [French] [ACD/IUPAC Name]
N-Benzyl-N'-{2-[4-(2-furoyl)piperazin-1-yl]ethyl}ethanediamide
496941-11-8 [RN]
AC1MKA0Y
AGN-PC-0KPWQC
AKOS000340055
MCULE-9255172066
More...

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

AO-081/15570075 [DBID]
BAS 06346896 [DBID]

    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: 1.580
    Molar Refractivity: 102.5±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.90
    ACD/LogD (pH 5.5): 0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 13.42
    ACD/LogD (pH 7.4): 0.68
    ACD/BCF (pH 7.4): 1.91
    ACD/KOC (pH 7.4): 54.76
    Polar Surface Area: 95 Å2
    Polarizability: 40.6±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 308.1±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-014  (Modified Grain method)
    Subcooled liquid VP: 8.51E-012 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):  762.5
       log Kow used: -0.71 (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 :   3.45E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.619E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.71  (KowWin est)
  Log Kaw used:  -19.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.141
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1178
   Biowin2 (Non-Linear Model)     :   0.9945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9542  (months      )
   Biowin4 (Primary Survey Model) :   3.6263  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0513
   Biowin6 (MITI Non-Linear Model):   0.0161
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9231
 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):  1.13E-009 Pa (8.51E-012 mm Hg)
  Log Koa (Koawin est  ): 19.141
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64E+003 
       Octanol/air (Koa) model:  3.4E+006 
   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 = 183.7765 E-12 cm3/molecule-sec
      Half-Life =     0.058 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.698 Hrs
   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    :  3.998E+004
      Log Koc:  4.602 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.327E+018  hours   (1.386E+017 days)
    Half-Life from Model Lake :  3.63E+019  hours   (1.512E+018 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       8.2e-010        1.4          1000       
   Water     49.4            1.44e+003    1000       
   Soil      50.5            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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