Found 1 result

Search term: PYOLYMNILPNIHH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-(4-Bromophenoxy)-2-methyl-N-[2-(4-methyl-1-piperazinyl)phenyl]propanamide | C21H26BrN3O2

2-(4-Bromophenoxy)-2-methyl-N-[2-(4-methyl-1-piperazinyl)phenyl]propanamide

  • Molecular FormulaC21H26BrN3O2
  • Average mass432.354 Da
  • Monoisotopic mass431.120819 Da
  • ChemSpider ID17525337

More details:

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

2-(4-Bromophenoxy)-2-methyl-N-[2-(4-methyl-1-piperazinyl)phenyl]propanamide [ACD/IUPAC Name]
2-(4-Bromophénoxy)-2-méthyl-N-[2-(4-méthyl-1-pipérazinyl)phényl]propanamide [French] [ACD/IUPAC Name]
2-(4-Bromphenoxy)-2-methyl-N-[2-(4-methyl-1-piperazinyl)phenyl]propanamid [German] [ACD/IUPAC Name]
Propanamide, 2-(4-bromophenoxy)-2-methyl-N-[2-(4-methyl-1-piperazinyl)phenyl]- [ACD/Index Name]
2-(4-bromophenoxy)-2-methyl-N-[2-(4-methylpiperazin-1-yl)phenyl]propanamide
2-(4-Bromo-phenoxy)-2-methyl-N-[2-(4-methyl-piperazin-1-yl)-phenyl]-propionamide
892692-09-0 [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: 578.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.6±3.0 kJ/mol
    Flash Point: 303.9±30.1 °C
    Index of Refraction: 1.610
    Molar Refractivity: 112.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.04
    ACD/LogD (pH 5.5): 2.05
    ACD/BCF (pH 5.5): 7.02
    ACD/KOC (pH 5.5): 38.21
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 295.31
    ACD/KOC (pH 7.4): 1606.61
    Polar Surface Area: 45 Å2
    Polarizability: 44.5±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 323.5±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-011  (Modified Grain method)
    Subcooled liquid VP: 2.94E-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):  0.3695
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.111 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.802E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -13.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1790
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2737  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6235  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0417
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5199
 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):  3.92E-007 Pa (2.94E-009 mm Hg)
  Log Koa (Koawin est  ): 17.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.65 
       Octanol/air (Koa) model:  2.19E+005 
   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 = 193.8906 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.662 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    :  4.006E+004
      Log Koc:  4.603 

 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 = 2.651 (BCF = 447.8)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.986E+012  hours   (8.275E+010 days)
    Half-Life from Model Lake : 2.167E+013  hours   (9.027E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       4.58e-007       1.32         1000       
   Water     3.72            4.32e+003    1000       
   Soil      92.4            8.64e+003    1000       
   Sediment  3.92            3.89e+004    0          
     Persistence Time: 8.42e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement