ChemSpider 2D Image | (1E,2Z)-2-Chloro-N-[4-(2-methoxyphenyl)-1-piperazinyl]-3-phenyl-2-propen-1-imine | C20H22ClN3O

(1E,2Z)-2-Chloro-N-[4-(2-methoxyphenyl)-1-piperazinyl]-3-phenyl-2-propen-1-imine

  • Molecular FormulaC20H22ClN3O
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5269874

  • Double-bond stereo - Double-bond stereo

More details:

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

(1E,2Z)-2-Chlor-N-[4-(2-methoxyphenyl)-1-piperazinyl]-3-phenyl-2-propen-1-imin [German] [ACD/IUPAC Name]
(1E,2Z)-2-Chloro-N-[4-(2-methoxyphenyl)-1-piperazinyl]-3-phenyl-2-propen-1-imine [ACD/IUPAC Name]
(1E,2Z)-2-Chloro-N-[4-(2-méthoxyphényl)-1-pipérazinyl]-3-phényl-2-propén-1-imine [French] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1E,2Z)-2-chloro-3-phenyl-2-propen-1-ylidene]-4-(2-methoxyphenyl)- [ACD/Index Name]
(E,Z)-2-chloro-N-[4-(2-methoxyphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-imine
306953-92-4 [RN]
N-[(1E,2Z)-2-Chloro-3-phenylprop-2-en-1-ylidene]-4-(2-methoxyphenyl)piperazin-1-amine

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

ZINC04662619 [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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-008  (Modified Grain method)
    Subcooled liquid VP: 6.25E-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):  0.5833
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.765 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.357E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -8.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5215
   Biowin2 (Non-Linear Model)     :   0.1118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9487  (months      )
   Biowin4 (Primary Survey Model) :   3.0277  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1263
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5151
 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):  8.33E-005 Pa (6.25E-007 mm Hg)
  Log Koa (Koawin est  ): 13.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.036 
       Octanol/air (Koa) model:  3.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.565 
       Mackay model           :  0.742 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.3589 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.667 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.951950 E-17 cm3/molecule-sec
      Half-Life =     0.587 Days (at 7E11 mol/cm3)
      Half-Life =     14.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.654 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.677E+005
      Log Koc:  5.224 

 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 = 2.898 (BCF = 790.9)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.58E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.457E+007  hours   (6.071E+005 days)
    Half-Life from Model Lake :  1.59E+008  hours   (6.623E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              64.58  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.99  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       0.00085         1.22         1000       
   Water     7.36            1.44e+003    1000       
   Soil      81.9            2.88e+003    1000       
   Sediment  10.8            1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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