ChemSpider 2D Image | 4-{2-Chloro-6-[(phenoxyacetyl)amino]phenyl}-1-ethylpiperazin-1-ium | C20H25ClN3O2

4-{2-Chloro-6-[(phenoxyacetyl)amino]phenyl}-1-ethylpiperazin-1-ium

  • Molecular FormulaC20H25ClN3O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5330754

  • Charge - Charge

More details:

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

4-{2-Chlor-6-[(phenoxyacetyl)amino]phenyl}-1-ethylpiperazin-1-ium [German] [ACD/IUPAC Name]
4-{2-Chloro-6-[(2-phénoxyacétyl)amino]phényl}-1-éthylpipérazin-1-ium [French] [ACD/IUPAC Name]
4-{2-Chloro-6-[(phenoxyacetyl)amino]phenyl}-1-ethylpiperazin-1-ium [ACD/IUPAC Name]
Piperazinium, 4-[2-chloro-6-[(2-phenoxyacetyl)amino]phenyl]-1-ethyl- [ACD/Index Name]

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

ZINC00680147 [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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.31E-011  (Modified Grain method)
    Subcooled liquid VP: 5.96E-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):  2.914
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.58E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.276E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -13.455  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4468
   Biowin2 (Non-Linear Model)     :   0.1168
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5664  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8544  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0021
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1587
 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):  7.95E-007 Pa (5.96E-009 mm Hg)
  Log Koa (Koawin est  ): 17.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  3.76E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.7508 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.217E+004
      Log Koc:  4.507 

 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 = 2.169 (BCF = 147.7)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  8.58E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.319E+012  hours   (5.498E+010 days)
    Half-Life from Model Lake : 1.439E+013  hours   (5.998E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       3.3e-007        1.55         1000       
   Water     4.38            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.904           3.89e+004    0          
     Persistence Time: 7.87e+003 hr

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