ChemSpider 2D Image | N-(4-Acetamidophenyl)-2-(3-oxo-2-piperazinyl)acetamide | C14H18N4O3

N-(4-Acetamidophenyl)-2-(3-oxo-2-piperazinyl)acetamide

  • Molecular FormulaC14H18N4O3
  • Average mass290.318 Da
  • Monoisotopic mass290.137878 Da
  • ChemSpider ID2263427

More details:






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

2-Piperazineacetamide, N-[4-(acetylamino)phenyl]-3-oxo- [ACD/Index Name]
N-(4-Acetamidophenyl)-2-(3-oxo-2-piperazinyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-2-(3-oxo-2-piperazinyl)acetamide [ACD/IUPAC Name]
N-(4-Acétamidophényl)-2-(3-oxo-2-pipérazinyl)acétamide [French] [ACD/IUPAC Name]
N-(4-Acetamidophenyl)-2-(3-oxopiperazin-2-yl)acetamide
1008066-45-2 [RN]
N-(4-Acetylamino-phenyl)-2-(3-oxo-piperazin-2-yl)-acetamide
N-[4-(acetylamino)phenyl]-2-(3-oxo-2-piperazinyl)acetamide
N-[4-(acetylamino)phenyl]-2-(3-oxopiperazin-2-yl)acetamide

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.3±0.1 g/cm3
    Boiling Point: 709.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.8±3.0 kJ/mol
    Flash Point: 287.5±31.7 °C
    Index of Refraction: 1.605
    Molar Refractivity: 78.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 4
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -2.49
    ACD/LogD (pH 5.5): -2.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.26
    Polar Surface Area: 99 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 55.8±3.0 dyne/cm
    Molar Volume: 226.6±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) =  -1.62
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  611.47  (Adapted Stein & Brown method)
        Melting Pt (deg C):  264.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  8.73E-014  (Modified Grain method)
        Subcooled liquid VP: 3.7E-011 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):  1.662e+004
           log Kow used: -1.62 (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 :   9.85E-021  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.007E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -1.62  (KowWin est)
      Log Kaw used:  -18.395  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.775
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3936
       Biowin2 (Non-Linear Model)     :   0.9997
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4194  (weeks-months)
       Biowin4 (Primary Survey Model) :   4.0884  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3962
       Biowin6 (MITI Non-Linear Model):   0.0989
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.3261
     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):  4.93E-009 Pa (3.7E-011 mm Hg)
      Log Koa (Koawin est  ): 16.775
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  608 
           Octanol/air (Koa) model:  1.46E+004 
       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 = 145.9963 E-12 cm3/molecule-sec
          Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.879 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    :  1552
          Log Koc:  3.191 
    
     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: -1.62 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.85E-021 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.013E+017  hours   (4.22E+015 days)
        Half-Life from Model Lake : 1.105E+018  hours   (4.604E+016 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       6.07e-009       1.76         1000       
       Water     46.4            900          1000       
       Soil      53.5            1.8e+003     1000       
       Sediment  0.0891          8.1e+003     0          
         Persistence Time: 973 hr
    
    
    
    
                        

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