ChemSpider 2D Image | 2-(4-{(E)-[(2Z)-2-Chloro-3-phenyl-2-propen-1-ylidene]amino}-1-piperazinyl)pyridinium | C18H20ClN4

2-(4-{(E)-[(2Z)-2-Chloro-3-phenyl-2-propen-1-ylidene]amino}-1-piperazinyl)pyridinium

  • Molecular FormulaC18H20ClN4
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5259274

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

More details:

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

2-(4-{(E)-[(2Z)-2-Chlor-3-phenyl-2-propen-1-yliden]amino}-1-piperazinyl)pyridinium [German] [ACD/IUPAC Name]
2-(4-{(E)-[(2Z)-2-Chloro-3-phenyl-2-propen-1-ylidene]amino}-1-piperazinyl)pyridinium [ACD/IUPAC Name]
2-(4-{(E)-[(2Z)-2-Chloro-3-phényl-2-propén-1-ylidène]amino}-1-pipérazinyl)pyridinium [French] [ACD/IUPAC Name]
Pyridinium, 2-[4-[[(1E,2Z)-2-chloro-3-phenyl-2-propen-1-ylidene]amino]-1-piperazinyl]- [ACD/Index Name]

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

ZINC04482702 [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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-008  (Modified Grain method)
    Subcooled liquid VP: 1.76E-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):  2.993
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4548.2 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 :   1.68E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.946E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -10.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.213
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2488
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8568  (months      )
   Biowin4 (Primary Survey Model) :   2.9737  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2690
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9725
 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):  0.000235 Pa (1.76E-006 mm Hg)
  Log Koa (Koawin est  ): 14.213
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0128 
       Octanol/air (Koa) model:  40.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.316 
       Mackay model           :  0.506 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.5682 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.387 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): 0.411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.308E+005
      Log Koc:  5.363 

 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 = 2.415 (BCF = 260.1)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   6.3E+008  hours   (2.625E+007 days)
    Half-Life from Model Lake : 6.873E+009  hours   (2.864E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              32.40  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.06  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       1.24e-005       2.32         1000       
   Water     8.43            1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  2.85            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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