ChemSpider 2D Image | 1-Benzyl-4-(4-{[(4-methylphenoxy)acetyl]amino}phenyl)piperazin-1-ium | C26H30N3O2

1-Benzyl-4-(4-{[(4-methylphenoxy)acetyl]amino}phenyl)piperazin-1-ium

  • Molecular FormulaC26H30N3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5332603

  • Charge - Charge

More details:

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

1-Benzyl-4-(4-{[(4-methylphenoxy)acetyl]amino}phenyl)piperazin-1-ium [ACD/IUPAC Name]
1-Benzyl-4-(4-{[(4-methylphenoxy)acetyl]amino}phenyl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-Benzyl-4-(4-{[2-(4-méthylphénoxy)acétyl]amino}phényl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[4-[[2-(4-methylphenoxy)acetyl]amino]phenyl]-1-(phenylmethyl)- [ACD/Index Name]

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

ZINC00724911 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  591.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.76E-013  (Modified Grain method)
    Subcooled liquid VP: 1.22E-010 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):  0.1782
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.57116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -14.498  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6640
   Biowin2 (Non-Linear Model)     :   0.4945
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6061  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8911  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1510
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5591
 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):  1.63E-008 Pa (1.22E-010 mm Hg)
  Log Koa (Koawin est  ): 19.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  184 
       Octanol/air (Koa) model:  5.47E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 229.7028 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.732E+005
      Log Koc:  5.828 

 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 = 3.031 (BCF = 1075)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.536E+013  hours   (6.4E+011 days)
    Half-Life from Model Lake : 1.676E+014  hours   (6.982E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       1.46e-006       1.12         1000       
   Water     3.14            4.32e+003    1000       
   Soil      86              8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 9.13e+003 hr

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