ChemSpider 2D Image | 2-[2-Bromo-4-(2-methyl-2-propanyl)phenoxy]-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone | C21H26BrN3O2

2-[2-Bromo-4-(2-methyl-2-propanyl)phenoxy]-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone

  • Molecular FormulaC21H26BrN3O2
  • Average mass432.354 Da
  • Monoisotopic mass431.120819 Da
  • ChemSpider ID2226037

More details:

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

2-[2-Brom-4-(2-methyl-2-propanyl)phenoxy]-1-[4-(2-pyridinyl)-1-piperazinyl]ethanon [German] [ACD/IUPAC Name]
2-[2-Bromo-4-(2-methyl-2-propanyl)phenoxy]-1-[4-(2-pyridinyl)-1-piperazinyl]ethanone [ACD/IUPAC Name]
2-[2-Bromo-4-(2-méthyl-2-propanyl)phénoxy]-1-[4-(2-pyridinyl)-1-pipérazinyl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[2-bromo-4-(1,1-dimethylethyl)phenoxy]-1-[4-(2-pyridinyl)-1-piperazinyl]- [ACD/Index Name]
1-[(2-bromo-4-tert-butylphenoxy)acetyl]-4-(2-pyridinyl)piperazine
2-(2-bromo-4-tert-butylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
2-(2-Bromo-4-tert-butyl-phenoxy)-1-(4-pyridin-2-yl-piperazin-1-yl)-ethanone
2-(2-BROMO-4-TERT-BUTYLPHENOXY)-1-[4-(PYRIDIN-2-YL)PIPERAZIN-1-YL]ETHAN-1-ONE
2-(2-bromo-4-tert-butylphenoxy)-1-[4-(pyridin-2-yl)piperazin-1-yl]ethanone
701244-34-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 571.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.7±3.0 kJ/mol
    Flash Point: 299.7±30.1 °C
    Index of Refraction: 1.582
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.62
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 3.37
    ACD/KOC (pH 5.5): 17.67
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 68.72
    ACD/KOC (pH 7.4): 360.87
    Polar Surface Area: 46 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 48.7±3.0 dyne/cm
    Molar Volume: 328.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-010  (Modified Grain method)
    Subcooled liquid VP: 2.74E-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):  0.177
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  336.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.903E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -13.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2297
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3143  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8928  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0509
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6826
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 17.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  2.13E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.7672 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.497 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.294E+004
      Log Koc:  4.724 

 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 = 2.939 (BCF = 869.5)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.062E+011  hours   (3.359E+010 days)
    Half-Life from Model Lake : 8.795E+012  hours   (3.665E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              67.35  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    66.74  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       1.07e-007       2.99         1000       
   Water     3.31            4.32e+003    1000       
   Soil      88              8.64e+003    1000       
   Sediment  8.69            3.89e+004    0          
     Persistence Time: 8.91e+003 hr

    Click to predict properties on the Chemicalize site


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