ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-{1-[(4-benzyl-1-piperazinyl)acetyl]-3-oxo-2-piperazinyl}acetamide | C26H31N5O5

N-(1,3-Benzodioxol-5-yl)-2-{1-[(4-benzyl-1-piperazinyl)acetyl]-3-oxo-2-piperazinyl}acetamide

  • Molecular FormulaC26H31N5O5
  • Average mass493.555 Da
  • Monoisotopic mass493.232513 Da
  • ChemSpider ID12903823

More details:

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

2-Piperazineacetamide, N-1,3-benzodioxol-5-yl-3-oxo-1-[2-[4-(phenylmethyl)-1-piperazinyl]acetyl]- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-{1-[(4-benzyl-1-piperazinyl)acetyl]-3-oxo-2-piperazinyl}acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-{1-[(4-benzyl-1-piperazinyl)acetyl]-3-oxo-2-piperazinyl}acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-{1-[2-(4-benzyl-1-pipérazinyl)acétyl]-3-oxo-2-pipérazinyl}acétamide [French] [ACD/IUPAC Name]
N-(benzo[d][1,3]dioxol-5-yl)-2-(1-(2-(4-benzylpiperazin-1-yl)acetyl)-3-oxopiperazin-2-yl)acetamide
1092833-54-9 [RN]
2-piperazineacetamide, N-1,3-benzodioxol-5-yl-3-oxo-1-[[4-(phenylmethyl)-1-piperazinyl]acetyl]-
N-(1,3-benzodioxol-5-yl)-2-[1-[2-(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl]acetamide
N-(1,3-benzodioxol-5-yl)-2-{1-[(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl}acetamide
N-1,3-benzodioxol-5-yl-2-{1-[(4-benzylpiperazin-1-yl)acetyl]-3-oxopiperazin-2-yl}acetamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 784.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.7 mmHg at 25°C
    Enthalpy of Vaporization: 114.1±3.0 kJ/mol
    Flash Point: 428.1±32.9 °C
    Index of Refraction: 1.625
    Molar Refractivity: 132.2±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 0.40
    ACD/LogD (pH 5.5): -0.44
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.45
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.55
    ACD/KOC (pH 7.4): 46.04
    Polar Surface Area: 103 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 58.9±3.0 dyne/cm
    Molar Volume: 373.9±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) =  -0.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  763.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  335.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.4E-019  (Modified Grain method)
    Subcooled liquid VP: 3.17E-015 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):  99.24
       log Kow used: -0.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  73531 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.151E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.48  (KowWin est)
  Log Kaw used:  -24.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1244
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3351  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1039
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.9625
 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):  4.23E-013 Pa (3.17E-015 mm Hg)
  Log Koa (Koawin est  ): 24.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+006 
       Octanol/air (Koa) model:  2.65E+011 
   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 = 371.3389 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.739 Min
   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    :  1.412E+005
      Log Koc:  5.150 

 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: -0.48 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.732E+023  hours   (7.217E+021 days)
    Half-Life from Model Lake : 1.889E+024  hours   (7.873E+022 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       5.46e-011       0.691        1000       
   Water     53.7            4.32e+003    1000       
   Soil      46.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.52e+003 hr

    Click to predict properties on the Chemicalize site


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