ChemSpider 2D Image | MFCD02077080 | C21H24ClN3O3

MFCD02077080

  • Molecular FormulaC21H24ClN3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270795

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(E)-{[4-(4-Chlorbenzyl)-1-piperazinyl]imino}methyl]-2-methoxyphenyl-acetat [German] [ACD/IUPAC Name]
4-[(E)-{[4-(4-Chlorobenzyl)-1-piperazinyl]imino}methyl]-2-methoxyphenyl acetate [ACD/IUPAC Name]
Acétate de 4-[(E)-{[4-(4-chlorobenzyl)-1-pipérazinyl]imino}méthyl]-2-méthoxyphényle [French] [ACD/IUPAC Name]
MFCD02077080
Phenol, 4-[(E)-[[4-[(4-chlorophenyl)methyl]-1-piperazinyl]imino]methyl]-2-methoxy-, acetate (ester) [ACD/Index Name]
(E)-4-(((4-(4-chlorobenzyl)piperazin-1-yl)imino)methyl)-2-methoxyphenyl acetate
[4-[(E)-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]iminomethyl]-2-methoxyphenyl] acetate
315223-96-2 [RN]
4-(((4-(4-CHLOROBENZYL)-1-PIPERAZINYL)IMINO)METHYL)-2-METHOXYPHENYL ACETATE
4-[(1E)-({4-[(4-CHLOROPHENYL)METHYL]PIPERAZIN-1-YL}IMINO)METHYL]-2-METHOXYPHENYL ACETATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01809738 [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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-010  (Modified Grain method)
    Subcooled liquid VP: 6.77E-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):  5.194
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  96.749 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.44E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.512E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -11.741  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4746
   Biowin2 (Non-Linear Model)     :   0.3523
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9317  (months      )
   Biowin4 (Primary Survey Model) :   3.1206  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0486
   Biowin6 (MITI Non-Linear Model):   0.0121
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5726
 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):  9.03E-006 Pa (6.77E-008 mm Hg)
  Log Koa (Koawin est  ): 14.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.332 
       Octanol/air (Koa) model:  230 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.923 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.3783 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.805 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.943 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.754E+005
      Log Koc:  5.244 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.480E-001  L/mol-sec
  Kb Half-Life at pH 8:       9.460  days   
  Kb Half-Life at pH 7:      94.598  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.787 (BCF = 61.3)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.44E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.644E+010  hours   (1.101E+009 days)
    Half-Life from Model Lake : 2.884E+011  hours   (1.202E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               8.20  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     8.05  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       4.1e-006        1.61         1000       
   Water     9.83            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.43            1.3e+004     0          
     Persistence Time: 2.76e+003 hr

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