ChemSpider 2D Image | N-(1,3-Benzodioxol-5-yl)-2-(1-{[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}-3-oxo-2-piperazinyl)acetamide | C21H29N5O6

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

  • Molecular FormulaC21H29N5O6
  • Average mass447.485 Da
  • Monoisotopic mass447.211792 Da
  • ChemSpider ID12904698

More details:

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

2-Piperazineacetamide, N-1,3-benzodioxol-5-yl-1-[2-[4-(2-hydroxyethyl)-1-piperazinyl]acetyl]-3-oxo- [ACD/Index Name]
N-(1,3-Benzodioxol-5-yl)-2-(1-{[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}-3-oxo-2-piperazinyl)acetamid [German] [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-(1-{[4-(2-hydroxyethyl)-1-piperazinyl]acetyl}-3-oxo-2-piperazinyl)acetamide [ACD/IUPAC Name]
N-(1,3-Benzodioxol-5-yl)-2-(1-{2-[4-(2-hydroxyéthyl)-1-pipérazinyl]acétyl}-3-oxo-2-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
N-(benzo[d][1,3]dioxol-5-yl)-2-(1-(2-(4-(2-hydroxyethyl)piperazin-1-yl)acetyl)-3-oxopiperazin-2-yl)acetamide
1092834-50-8 [RN]
2-piperazineacetamide, N-1,3-benzodioxol-5-yl-1-[[4-(2-hydroxyethyl)-1-piperazinyl]acetyl]-3-oxo-
N-(1,3-benzodioxol-5-yl)-2-(1-{[4-(2-hydroxyethyl)piperazin-1-yl]acetyl}-3-oxopiperazin-2-yl)acetamide
N-(1,3-benzodioxol-5-yl)-2-[1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]acetyl]-3-oxopiperazin-2-yl]acetamide
N-1,3-benzodioxol-5-yl-2-(1-{[4-(2-hydroxyethyl)piperazin-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: 1.4±0.1 g/cm3
    Boiling Point: 795.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.9 mmHg at 25°C
    Enthalpy of Vaporization: 121.4±3.0 kJ/mol
    Flash Point: 435.0±32.9 °C
    Index of Refraction: 1.605
    Molar Refractivity: 113.8±0.3 cm3
    #H bond acceptors: 11
    #H bond donors: 3
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: -1.39
    ACD/LogD (pH 5.5): -2.27
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.20
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.95
    Polar Surface Area: 124 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 330.7±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) =  -3.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  734.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  322.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-021  (Modified Grain method)
    Subcooled liquid VP: 7.01E-018 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):  3.798e+004
       log Kow used: -3.16 (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 :   4.52E-030  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.822E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.16  (KowWin est)
  Log Kaw used:  -27.733  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.573
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1770
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5818  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5261  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5155
   Biowin6 (MITI Non-Linear Model):   0.1034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5114
 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):  9.35E-016 Pa (7.01E-018 mm Hg)
  Log Koa (Koawin est  ): 24.573
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+009 
       Octanol/air (Koa) model:  9.18E+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 = 372.6525 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.666 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    :  361.2
      Log Koc:  2.558 

 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: -3.16 (estimated)

 Volatilization from Water:
    Henry LC:  4.52E-030 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.74E+026  hours   (1.142E+025 days)
    Half-Life from Model Lake : 2.989E+027  hours   (1.246E+026 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.36e-011       0.689        1000       
   Water     53.9            4.32e+003    1000       
   Soil      46              8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.51e+003 hr

    Click to predict properties on the Chemicalize site


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