ChemSpider 2D Image | N-(4-Bromo-3-methylphenyl)-2-[4-(2-pyridinyl)-1-piperazinyl]acetamide | C18H21BrN4O

N-(4-Bromo-3-methylphenyl)-2-[4-(2-pyridinyl)-1-piperazinyl]acetamide

  • Molecular FormulaC18H21BrN4O
  • Average mass389.289 Da
  • Monoisotopic mass388.089874 Da
  • ChemSpider ID856308

More details:

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

1-Piperazineacetamide, N-(4-bromo-3-methylphenyl)-4-(2-pyridinyl)- [ACD/Index Name]
N-(4-Brom-3-methylphenyl)-2-[4-(2-pyridinyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Bromo-3-methylphenyl)-2-[4-(2-pyridinyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(4-Bromo-3-méthylphényl)-2-[4-(2-pyridinyl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
329779-66-0 [RN]
JS-2076
MFCD02676130 [MDL number]
N-(4-bromo-3-methylphenyl)-2-(4-(2-pyridyl)piperazinyl)acetamide
N-(4-bromo-3-methylphenyl)-2-[4-(2-pyridinyl)piperazino]acetamide
N-(4-bromo-3-methylphenyl)-2-[4-(pyridin-2-yl)piperazin-1-yl]acetamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 563.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±30.1 °C
    Index of Refraction: 1.635
    Molar Refractivity: 99.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.00
    ACD/LogD (pH 5.5): 0.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.10
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 14.65
    ACD/KOC (pH 7.4): 131.67
    Polar Surface Area: 48 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 56.5±3.0 dyne/cm
    Molar Volume: 277.0±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-011  (Modified Grain method)
    Subcooled liquid VP: 8.58E-009 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):  5.278
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9594.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.39E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.522E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -15.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.320
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1516
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3500  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6747  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1285
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7343
 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):  1.14E-006 Pa (8.58E-009 mm Hg)
  Log Koa (Koawin est  ): 18.320
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62 
       Octanol/air (Koa) model:  5.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4872 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.887E+004
      Log Koc:  4.590 

 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 = 1.851 (BCF = 71.02)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.833E+013  hours   (2.014E+012 days)
    Half-Life from Model Lake : 5.273E+014  hours   (2.197E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       6.84e-009       1.68         1000       
   Water     5.35            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.343           3.89e+004    0          
     Persistence Time: 7.25e+003 hr

    Click to predict properties on the Chemicalize site


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