ChemSpider 2D Image | N-(3,4-Dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2-piperazinyl]acetamide | C22H25N3O4

N-(3,4-Dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2-piperazinyl]acetamide

  • Molecular FormulaC22H25N3O4
  • Average mass395.452 Da
  • Monoisotopic mass395.184509 Da
  • ChemSpider ID2250647

More details:

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

2-Piperazineacetamide, N-(3,4-dimethylphenyl)-1-(4-methoxybenzoyl)-3-oxo- [ACD/Index Name]
N-(3,4-Dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxo-2-piperazinyl]acetamide [ACD/IUPAC Name]
N-(3,4-Diméthylphényl)-2-[1-(4-méthoxybenzoyl)-3-oxo-2-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
N-(3,4-Dimethylphenyl)-2-[1-(4-methoxybenzoyl)-3-oxopiperazin-2-yl]acetamide
1008984-54-0 [RN]
AC1MG0AT
AGN-PC-0K9MDY
AKOS001713514
CHEMBL1899784
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 708.3±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.6±3.0 kJ/mol
    Flash Point: 382.2±32.9 °C
    Index of Refraction: 1.599
    Molar Refractivity: 110.0±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.00
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.35
    ACD/KOC (pH 5.5): 210.44
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 12.35
    ACD/KOC (pH 7.4): 210.45
    Polar Surface Area: 88 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 50.8±3.0 dyne/cm
    Molar Volume: 322.2±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-015  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  506.9
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  249.75 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.648E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -16.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4310
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9548  (months      )
   Biowin4 (Primary Survey Model) :   3.8335  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3529
   Biowin6 (MITI Non-Linear Model):   0.0652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3552
 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):  2.76E-010 Pa (2.07E-012 mm Hg)
  Log Koa (Koawin est  ): 17.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+004 
       Octanol/air (Koa) model:  1.35E+005 
   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 = 116.3578 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.103 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    :  2459
      Log Koc:  3.391 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.925E+015  hours   (1.219E+014 days)
    Half-Life from Model Lake : 3.191E+016  hours   (1.33E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  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       3.82e-006       2.21         1000       
   Water     43.8            1.44e+003    1000       
   Soil      56.1            2.88e+003    1000       
   Sediment  0.0928          1.3e+004     0          
     Persistence Time: 1.28e+003 hr

    Click to predict properties on the Chemicalize site


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