ChemSpider 2D Image | SP-647 | C22H26Cl2N6

SP-647

  • Molecular FormulaC22H26Cl2N6
  • Average mass445.388 Da
  • Monoisotopic mass444.159607 Da
  • ChemSpider ID7852592
  • Double-bond stereo - Double-bond stereo


More details:






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

1,1'-{(1E,2E)-1,2-Hydrazindiylidenbis[(E)methylyliden(3-chlor-4,1-phenylen)]}dipiperazin [German] [ACD/IUPAC Name]
1,1'-{(1E,2E)-1,2-Hydrazinediylidenebis[(E)methylylidene(3-chloro-4,1-phenylene)]}dipiperazine [ACD/IUPAC Name]
1,1'-{(1E,2E)-1,2-Hydrazinediylidènebis[(E)méthylylidène(3-chloro-4,1-phénylène)]}dipipérazine [French] [ACD/IUPAC Name]
51419-60-4 [RN]
Benzaldehyde, 2-chloro-4-(1-piperazinyl)-, 2-[(1E)-[2-chloro-4-(1-piperazinyl)phenyl]methylene]hydrazone [ACD/Index Name]
SP-647
ZVR3AUX852
2-CHLORO-4-(1)-PIPERAZIN-1-YLPENZALAZIN
2-Chloro-4-(1)-piperazinopenzalazin
UNII:ZVR3AUX852

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

Density: 1.3±0.1 g/cm3
Boiling Point: 631.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.4±3.0 kJ/mol
Flash Point: 335.8±31.5 °C
Index of Refraction: 1.665
Molar Refractivity: 123.1±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 8.55
ACD/KOC (pH 7.4): 37.62
Polar Surface Area: 55 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 51.9±7.0 dyne/cm
Molar Volume: 331.5±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  562.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.13E-012  (Modified Grain method)
    Subcooled liquid VP: 6.95E-010 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):  0.1106
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.508 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 :   9.34E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.659E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -14.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0678
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3410  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3850  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5161
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2301
 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):  9.27E-008 Pa (6.95E-010 mm Hg)
  Log Koa (Koawin est  ): 19.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.4 
       Octanol/air (Koa) model:  4.76E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 415.3522 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.541 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.687E+006
      Log Koc:  6.671 

 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 = 3.049 (BCF = 1120)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.323E+013  hours   (5.512E+011 days)
    Half-Life from Model Lake : 1.443E+014  hours   (6.013E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       2.87e-007       0.618        1000       
   Water     3.11            4.32e+003    1000       
   Soil      85.6            8.64e+003    1000       
   Sediment  11.3            3.89e+004    0          
     Persistence Time: 9.17e+003 hr




                    

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