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

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

  • Molecular FormulaC20H22ClN3O
  • Average mass355.861 Da
  • Monoisotopic mass355.145142 Da
  • ChemSpider ID4499930
  • Double-bond stereo - Double-bond stereo


More details:






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

(1Z,2E)-N-[4-(4-Chlorophenyl)-1-piperazinyl]-3-(2-methoxyphenyl)-2-propen-1-imine [ACD/IUPAC Name]
(1Z,2E)-N-[4-(4-Chlorophényl)-1-pipérazinyl]-3-(2-méthoxyphényl)-2-propén-1-imine [French] [ACD/IUPAC Name]
(1Z,2E)-N-[4-(4-Chlorphenyl)-1-piperazinyl]-3-(2-methoxyphenyl)-2-propen-1-imin [German] [ACD/IUPAC Name]
1-Piperazinamine, 4-(4-chlorophenyl)-N-[(1Z,2E)-3-(2-methoxyphenyl)-2-propen-1-ylidene]- [ACD/Index Name]
(Z,E)-N-[4-(4-chlorophenyl)piperazin-1-yl]-3-(2-methoxyphenyl)prop-2-en-1-imine
1-{(3Z,1E)-4-[4-(4-chlorophenyl)piperazinyl]-4-azabuta-1,3-dienyl}-2-methoxybenzene
307329-96-0 [RN]
4-(4-chlorophenyl)-N-[3-(2-methoxyphenyl)-2-propen-1-ylidene]-1-piperazinamine
C20H22ClN3O

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

BIM-0033076.P001 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 524.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.8±3.0 kJ/mol
Flash Point: 271.0±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 103.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.39
ACD/LogD (pH 5.5): 3.36
ACD/BCF (pH 5.5): 133.85
ACD/KOC (pH 5.5): 672.01
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 844.22
ACD/KOC (pH 7.4): 4238.54
Polar Surface Area: 28 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 42.2±7.0 dyne/cm
Molar Volume: 310.2±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-008  (Modified Grain method)
    Subcooled liquid VP: 4.85E-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):  0.4324
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.019 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  -8.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3224
   Biowin2 (Non-Linear Model)     :   0.0174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8932  (months      )
   Biowin4 (Primary Survey Model) :   2.9581  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1232
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0990
 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):  6.47E-005 Pa (4.85E-007 mm Hg)
  Log Koa (Koawin est  ): 13.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0464 
       Octanol/air (Koa) model:  5.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.626 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 164.9126 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 172.5126 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.778 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.744 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): 0.707 (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 = 3.015 (BCF = 1036)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.414E+007  hours   (5.892E+005 days)
    Half-Life from Model Lake : 1.543E+008  hours   (6.428E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              71.60  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    70.96  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       0.001           1.12         1000       
   Water     6.9             1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  14.5            1.3e+004     0          
     Persistence Time: 3.24e+003 hr




                    

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