ChemSpider 2D Image | N-{2-[4-(3-Nitrobenzoyl)-1-piperazinyl]ethyl}-N'-phenylethanediamide | C21H23N5O5

N-{2-[4-(3-Nitrobenzoyl)-1-piperazinyl]ethyl}-N'-phenylethanediamide

  • Molecular FormulaC21H23N5O5
  • Average mass425.438 Da
  • Monoisotopic mass425.169922 Da
  • ChemSpider ID2147383

More details:

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

Ethanediamide, N1-[2-[4-(3-nitrobenzoyl)-1-piperazinyl]ethyl]-N2-phenyl- [ACD/Index Name]
N-{2-[4-(3-Nitrobenzoyl)-1-piperazinyl]ethyl}-N'-phenylethandiamid [German] [ACD/IUPAC Name]
N-{2-[4-(3-Nitrobenzoyl)-1-piperazinyl]ethyl}-N'-phenylethanediamide [ACD/IUPAC Name]
N-{2-[4-(3-Nitrobenzoyl)-1-pipérazinyl]éthyl}-N'-phényléthanediamide [French] [ACD/IUPAC Name]
N-{2-[4-(3-Nitrobenzoyl)piperazin-1-yl]ethyl}-N'-phenylethanediamide
296797-41-6 [RN]
N-(2-{4-[(3-nitrophenyl)carbonyl]piperazin-1-yl}ethyl)-N'-phenylethanediamide
N'-(2-{4-[(3-nitrophenyl)carbonyl]piperazinyl}ethyl)-N-phenylethane-1,2-diamide
N-[2-[4-(3-nitrobenzoyl)piperazin-1-yl]ethyl]-N'-phenyloxamide
N`-{2-[4-(3-NITROBENZOYL)PIPERAZIN-1-YL]ETHYL}-N-PHENYLETHANEDIAMIDE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A0235/0010605 [DBID]
AG-205/08565040 [DBID]
BAS 00403033 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.638
    Molar Refractivity: 113.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 0.81
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 20.83
    ACD/LogD (pH 7.4): 0.84
    ACD/BCF (pH 7.4): 2.55
    ACD/KOC (pH 7.4): 67.36
    Polar Surface Area: 128 Å2
    Polarizability: 44.9±0.5 10-24cm3
    Surface Tension: 63.9±3.0 dyne/cm
    Molar Volume: 314.9±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  699.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-016  (Modified Grain method)
    Subcooled liquid VP: 1.67E-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):  37.01
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.800E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -21.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.830
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7932
   Biowin2 (Non-Linear Model)     :   0.8918
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6940  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4587  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1944
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2252
 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):  2.23E-011 Pa (1.67E-013 mm Hg)
  Log Koa (Koawin est  ): 21.830
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E+005 
       Octanol/air (Koa) model:  1.66E+009 
   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 = 175.5627 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.731 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    :  1.026E+004
      Log Koc:  4.011 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.842E+020  hours   (1.184E+019 days)
    Half-Life from Model Lake :   3.1E+021  hours   (1.292E+020 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       4.76e-010       1.46         1000       
   Water     53              4.32e+003    1000       
   Soil      46.9            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

    Click to predict properties on the Chemicalize site


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