ChemSpider 2D Image | (1Z,2Z)-2-Chloro-N-[4-(4-methylphenyl)-1-piperazinyl]-3-phenyl-2-propen-1-imine | C20H22ClN3

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

  • Molecular FormulaC20H22ClN3
  • Average mass339.862 Da
  • Monoisotopic mass339.150238 Da
  • ChemSpider ID4607474

  • Double-bond stereo - Double-bond stereo

More details:

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

(1Z,2Z)-2-Chlor-N-[4-(4-methylphenyl)-1-piperazinyl]-3-phenyl-2-propen-1-imin [German] [ACD/IUPAC Name]
(1Z,2Z)-2-Chloro-N-[4-(4-methylphenyl)-1-piperazinyl]-3-phenyl-2-propen-1-imine [ACD/IUPAC Name]
(1Z,2Z)-2-Chloro-N-[4-(4-méthylphényl)-1-pipérazinyl]-3-phényl-2-propén-1-imine [French] [ACD/IUPAC Name]
1-Piperazinamine, N-[(1Z,2Z)-2-chloro-3-phenyl-2-propen-1-ylidene]-4-(4-methylphenyl)- [ACD/Index Name]
(2-Chloro-3-phenyl-allylidene)-(4-p-tolyl-piperazin-1-yl)-amine
(Z,Z)-2-chloro-N-[4-(4-methylphenyl)piperazin-1-yl]-3-phenylprop-2-en-1-imine
307348-58-9 [RN]
4-((1Z,3Z)-3-chloro-4-phenyl-1-azabuta-1,3-dienyl)-1-(4-methylphenyl)piperazine
N-(2-chloro-3-phenyl-2-propen-1-ylidene)-4-(4-methylphenyl)-1-piperazinamine
N-[(1Z,2Z)-2-chloro-3-phenylprop-2-en-1-ylidene]-4-(4-methylphenyl)piperazin-1-amine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 504.1±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.7±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 102.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.27
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 140.80
ACD/KOC (pH 5.5): 566.61
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1690.20
ACD/KOC (pH 7.4): 6801.58
Polar Surface Area: 19 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 41.6±7.0 dyne/cm
Molar Volume: 303.7±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) =  5.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-008  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.2911
       log Kow used: 5.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.7281 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 :   1.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.729E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.14  (KowWin est)
  Log Kaw used:  -7.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4519
   Biowin2 (Non-Linear Model)     :   0.0288
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9673  (months      )
   Biowin4 (Primary Survey Model) :   2.9051  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2329
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9853
 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):  0.000165 Pa (1.24E-006 mm Hg)
  Log Koa (Koawin est  ): 12.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0181 
       Octanol/air (Koa) model:  0.587 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.396 
       Mackay model           :  0.592 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.5495 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 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): 0.494 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.737E+005
      Log Koc:  5.573 

 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 = 3.257 (BCF = 1808)
       log Kow used: 5.14 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.655E+005  hours   (3.19E+004 days)
    Half-Life from Model Lake : 8.351E+006  hours   (3.48E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              81.68  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.97  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       0.00636         0.977        1000       
   Water     6.36            1.44e+003    1000       
   Soil      67.4            2.88e+003    1000       
   Sediment  26.2            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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