ChemSpider 2D Image | MFCD01914473 | C20H22ClN3

MFCD01914473

  • Molecular FormulaC20H22ClN3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5279328

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2E)-N-[4-(4-Chlorbenzyl)-1-piperazinyl]-3-phenyl-2-propen-1-imin [German] [ACD/IUPAC Name]
(1E,2E)-N-[4-(4-Chlorobenzyl)-1-piperazinyl]-3-phenyl-2-propen-1-imine [ACD/IUPAC Name]
(1E,2E)-N-[4-(4-Chlorobenzyl)-1-pipérazinyl]-3-phényl-2-propén-1-imine [French] [ACD/IUPAC Name]
1-Piperazinamine, 4-[(4-chlorophenyl)methyl]-N-[(1E,2E)-3-phenyl-2-propen-1-ylidene]- [ACD/Index Name]
MFCD01914473
(E,E)-N-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-imine
306989-82-2 [RN]
4-(4-chlorobenzyl)-N-(3-phenyl-2-propen-1-ylidene)-1-piperazinamine
4-(4-CHLOROBENZYL)-N-(3-PHENYL-2-PROPENYLIDENE)-1-PIPERAZINAMINE
4-(4-Chlorobenzyl)-N-[(1E,2E)-3-phenylprop-2-en-1-ylidene]piperazin-1-amine

    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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.63E-007 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):  1.458
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.883 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 :   4.54E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.171E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -8.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3262
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0087  (months      )
   Biowin4 (Primary Survey Model) :   2.9089  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3188
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0820
 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):  0.000128 Pa (9.63E-007 mm Hg)
  Log Koa (Koawin est  ): 13.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  2.76 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.458 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 179.2666 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 186.8666 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.687 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.555 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.874E+006
      Log Koc:  6.273 

 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 = 2.626 (BCF = 423.1)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.377E+007  hours   (9.906E+005 days)
    Half-Life from Model Lake : 2.594E+008  hours   (1.081E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.000422        1.06         1000       
   Water     8.09            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  5.24            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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