ChemSpider 2D Image | N-Benzyl-N'-{2-[4-(4-nitrobenzyl)-1-piperazinyl]ethyl}ethanediamide | C22H27N5O4

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

  • Molecular FormulaC22H27N5O4
  • Average mass425.481 Da
  • Monoisotopic mass425.206299 Da
  • ChemSpider ID2384087

More details:

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

Ethanediamide, N1-[2-[4-[(4-nitrophenyl)methyl]-1-piperazinyl]ethyl]-N2-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-N'-{2-[4-(4-nitrobenzyl)-1-piperazinyl]ethyl}ethandiamid [German] [ACD/IUPAC Name]
N-Benzyl-N'-{2-[4-(4-nitrobenzyl)-1-piperazinyl]ethyl}ethanediamide [ACD/IUPAC Name]
N-Benzyl-N'-{2-[4-(4-nitrobenzyl)-1-pipérazinyl]éthyl}éthanediamide [French] [ACD/IUPAC Name]
328009-27-4 [RN]
AC1MJ3O4
AGN-PC-0KPN97
AKOS000641379
ICOSCGZMPCYXCB-UHFFFAOYSA-N
MCULE-2965565583
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-205/36483026 [DBID]
BAS 01366771 [DBID]

    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: 1.603
    Molar Refractivity: 116.3±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.23
    ACD/LogD (pH 5.5): 0.67
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 18.97
    ACD/LogD (pH 7.4): 1.63
    ACD/BCF (pH 7.4): 9.91
    ACD/KOC (pH 7.4): 174.16
    Polar Surface Area: 111 Å2
    Polarizability: 46.1±0.5 10-24cm3
    Surface Tension: 55.9±3.0 dyne/cm
    Molar Volume: 338.4±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) =  1.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  670.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-015  (Modified Grain method)
    Subcooled liquid VP: 1.02E-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):  121.3
       log Kow used: 1.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.938e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.77E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.031E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.00  (KowWin est)
  Log Kaw used:  -19.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3778
   Biowin2 (Non-Linear Model)     :   0.0570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4933  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9652  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5174
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7469
 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):  1.36E-010 Pa (1.02E-012 mm Hg)
  Log Koa (Koawin est  ): 20.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E+004 
       Octanol/air (Koa) model:  1.59E+008 
   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 = 219.0965 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.586 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    :  3.785E+004
      Log Koc:  4.578 

 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: 1.00 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.203E+018  hours   (1.335E+017 days)
    Half-Life from Model Lake : 3.495E+019  hours   (1.456E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       5.7e-009        1.17         1000       
   Water     47.1            4.32e+003    1000       
   Soil      52.7            8.64e+003    1000       
   Sediment  0.102           3.89e+004    0          
     Persistence Time: 1.7e+003 hr

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