ChemSpider 2D Image | N-(4-Bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)-1-piperazinyl]acetamide | C19H21BrFN3O

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

  • Molecular FormulaC19H21BrFN3O
  • Average mass406.292 Da
  • Monoisotopic mass405.085205 Da
  • ChemSpider ID1072603

More details:

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

1-Piperazineacetamide, N-(4-bromo-3-methylphenyl)-4-(4-fluorophenyl)- [ACD/Index Name]
N-(4-Brom-3-methylphenyl)-2-[4-(4-fluorphenyl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(4-Bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(4-Bromo-3-méthylphényl)-2-[4-(4-fluorophényl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
329079-96-1 [RN]
JS-1396
MFCD00955062 [MDL number]
N-(4-BROMO-3-METHYLPHENYL)-2-(4-(4-FLUOROPHENYL)PIPERAZINO)ACETAMIDE
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
N-(4-bromo-3-methylphenyl)-2-[4-(4-fluorophenyl)piperazino]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: 555.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.7±3.0 kJ/mol
    Flash Point: 289.8±30.1 °C
    Index of Refraction: 1.619
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.01
    ACD/LogD (pH 5.5): 3.22
    ACD/BCF (pH 5.5): 114.73
    ACD/KOC (pH 5.5): 678.36
    ACD/LogD (pH 7.4): 3.85
    ACD/BCF (pH 7.4): 489.85
    ACD/KOC (pH 7.4): 2896.24
    Polar Surface Area: 36 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 51.4±3.0 dyne/cm
    Molar Volume: 288.0±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-010  (Modified Grain method)
    Subcooled liquid VP: 1.38E-008 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):  0.9539
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.637 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.725E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -12.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.120
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5119
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.1197  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6824  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1282
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3753
 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):  1.84E-006 Pa (1.38E-008 mm Hg)
  Log Koa (Koawin est  ): 16.120
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.63 
       Octanol/air (Koa) model:  3.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.983 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.1448 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.296E+004
      Log Koc:  4.799 

 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 = 2.426 (BCF = 267)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.541E+010  hours   (2.309E+009 days)
    Half-Life from Model Lake : 6.044E+011  hours   (2.518E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       3.32e-006       1.47         1000       
   Water     3.99            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.01            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

    Click to predict properties on the Chemicalize site


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