ChemSpider 2D Image | N-{2-[4-(Diphenylacetyl)-1-piperazinyl]ethyl}-N'-phenylethanediamide | C28H30N4O3

N-{2-[4-(Diphenylacetyl)-1-piperazinyl]ethyl}-N'-phenylethanediamide

  • Molecular FormulaC28H30N4O3
  • Average mass470.563 Da
  • Monoisotopic mass470.231781 Da
  • ChemSpider ID2189493

More details:

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

Ethanediamide, N1-[2-[4-(2,2-diphenylacetyl)-1-piperazinyl]ethyl]-N2-phenyl- [ACD/Index Name]
N-{2-[4-(2,2-Diphénylacétyl)-1-pipérazinyl]éthyl}-N'-phényléthanediamide [French] [ACD/IUPAC Name]
N-{2-[4-(Diphenylacetyl)-1-piperazinyl]ethyl}-N'-phenylethandiamid [German] [ACD/IUPAC Name]
N-{2-[4-(Diphenylacetyl)-1-piperazinyl]ethyl}-N'-phenylethanediamide [ACD/IUPAC Name]
312516-87-3 [RN]
N-[2-(4-Diphenylacetyl-piperazin-1-yl)-ethyl]-N'-phenyl-oxalamide
N-[2-[4-(2,2-diphenylacetyl)piperazin-1-yl]ethyl]-N'-phenyloxamide
N'-{2-[4-(2,2-diphenylacetyl)piperazinyl]ethyl}-N-phenylethane-1,2-diamide
N-{2-[4-(diphenylacetyl)piperazin-1-yl]ethyl}-N'-phenylethanediamide
N1-{2-[4-(diphenylacetyl)-1-piperazinyl]ethyl}-N2-phenylethanediamide

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

A1971/0082883 [DBID]
MLS000575198 [DBID]
SMR000196432 [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: 1.626
    Molar Refractivity: 135.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 2.88
    ACD/BCF (pH 5.5): 79.25
    ACD/KOC (pH 5.5): 674.82
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 140.27
    ACD/KOC (pH 7.4): 1194.43
    Polar Surface Area: 82 Å2
    Polarizability: 53.6±0.5 10-24cm3
    Surface Tension: 56.1±3.0 dyne/cm
    Molar Volume: 381.9±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) =  2.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.78E-018  (Modified Grain method)
    Subcooled liquid VP: 2.15E-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):  10.23
       log Kow used: 2.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  890.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.919E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (KowWin est)
  Log Kaw used:  -20.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3876
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7330  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4432  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1015
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2287
 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):  2.87E-012 Pa (2.15E-014 mm Hg)
  Log Koa (Koawin est  ): 23.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.05E+006 
       Octanol/air (Koa) model:  4.06E+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 = 186.0474 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.690 Hrs
   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    :  9.768E+004
      Log Koc:  4.990 

 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 = 1.133 (BCF = 13.58)
       log Kow used: 2.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.578E+019  hours   (1.491E+018 days)
    Half-Life from Model Lake : 3.903E+020  hours   (1.626E+019 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       1.23e-008       1.38         1000       
   Water     14.4            4.32e+003    1000       
   Soil      85.5            8.64e+003    1000       
   Sediment  0.104           3.89e+004    0          
     Persistence Time: 4.25e+003 hr

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