ChemSpider 2D Image | 2-Bromo-N-[3-(2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethyl)phenyl]acetamide | C21H23BrF3N3O

2-Bromo-N-[3-(2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethyl)phenyl]acetamide

  • Molecular FormulaC21H23BrF3N3O
  • Average mass470.326 Da
  • Monoisotopic mass469.097656 Da
  • ChemSpider ID129546

More details:

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

2-Brom-N-[3-(2-{4-[3-(trifluormethyl)phenyl]-1-piperazinyl}ethyl)phenyl]acetamid [German] [ACD/IUPAC Name]
2-Bromo-N-[3-(2-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}ethyl)phenyl]acetamide [ACD/IUPAC Name]
2-Bromo-N-[3-(2-{4-[3-(trifluorométhyl)phényl]-1-pipérazinyl}éthyl)phényl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-bromo-N-[3-[2-[4-[3-(trifluoromethyl)phenyl]-1-piperazinyl]ethyl]phenyl]- [ACD/Index Name]
1-(2-(3-bromoacetamidophenyl)ethyl)-4-(3-trifluoromethylphenyl)piperazine
2-Bromo-N-[3-(2-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}ethyl)phenyl]acetamide
95860-08-5 [RN]
Bractfmpp

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

Density: 1.4±0.1 g/cm3
Boiling Point: 570.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.5±3.0 kJ/mol
Flash Point: 298.6±30.1 °C
Index of Refraction: 1.585
Molar Refractivity: 110.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.64
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 44.36
ACD/KOC (pH 5.5): 196.66
ACD/LogD (pH 7.4): 4.30
ACD/BCF (pH 7.4): 1008.47
ACD/KOC (pH 7.4): 4470.58
Polar Surface Area: 36 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 330.8±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  0.1683
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10635 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.575E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -12.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1887
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0371  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4910  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3935
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8357
 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):  4.33E-007 Pa (3.25E-009 mm Hg)
  Log Koa (Koawin est  ): 17.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92 
       Octanol/air (Koa) model:  5.79E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.7962 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.98E+005
      Log Koc:  5.777 

 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 = 2.743 (BCF = 553.1)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.15E+011  hours   (1.729E+010 days)
    Half-Life from Model Lake : 4.527E+012  hours   (1.886E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       2.03e-006       2.38         1000       
   Water     3.61            4.32e+003    1000       
   Soil      91.3            8.64e+003    1000       
   Sediment  5.11            3.89e+004    0          
     Persistence Time: 8.55e+003 hr

Click to predict properties on the Chemicalize site


Advertisement