ChemSpider 2D Image | MFCD01914415 | C20H24ClN3

MFCD01914415

  • Molecular FormulaC20H24ClN3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5270890

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-N-[4-(4-Chlorbenzyl)-1-piperazinyl]-1-(4-ethylphenyl)methanimin [German] [ACD/IUPAC Name]
(E)-N-[4-(4-Chlorobenzyl)-1-piperazinyl]-1-(4-ethylphenyl)methanimine [ACD/IUPAC Name]
(E)-N-[4-(4-Chlorobenzyl)-1-pipérazinyl]-1-(4-éthylphényl)méthanimine [French] [ACD/IUPAC Name]
1-Piperazinamine, 4-[(4-chlorophenyl)methyl]-N-[(1E)-(4-ethylphenyl)methylene]- [ACD/Index Name]
4-(4-chlorobenzyl)-N-[(E)-(4-ethylphenyl)methylidene]-1-piperazinamine
MFCD01914415
(1E)-N-{4-[(4-CHLOROPHENYL)METHYL]PIPERAZIN-1-YL}-1-(4-ETHYLPHENYL)METHANIMINE
(E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-(4-ethylphenyl)methanimine
306989-21-9 [RN]
4-(4-chlorobenzyl)-N-(4-ethylbenzylidene)-1-piperazinamine
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    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) =  4.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-006 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):  0.8319
       log Kow used: 4.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.491 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.14E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.887E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.59  (KowWin est)
  Log Kaw used:  -8.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2518
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9074  (months      )
   Biowin4 (Primary Survey Model) :   2.8326  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3597
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0601
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 13.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  2.56 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.9651 E-12 cm3/molecule-sec
      Half-Life =     0.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.003 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.724E+006
      Log Koc:  6.237 

 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 = 2.835 (BCF = 684.3)
       log Kow used: 4.59 (estimated)

 Volatilization from Water:
    Henry LC:  9.14E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.184E+007  hours   (4.935E+005 days)
    Half-Life from Model Lake : 1.292E+008  hours   (5.384E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              60.67  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.11  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       0.000739        2.01         1000       
   Water     7.52            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.15            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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