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Search term: MF = 'C_{8}H_{12}N_{4}'

ChemSpider 2D Image | 1-(6-Pyridazinyl)piperazine | C8H12N4

1-(6-Pyridazinyl)piperazine

  • Molecular FormulaC8H12N4
  • Average mass164.208 Da
  • Monoisotopic mass164.106201 Da
  • ChemSpider ID9240117

More details:






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

1-(6-Pyridazinyl)piperazine
3-(1-Piperazinyl)pyridazin [German] [ACD/IUPAC Name]
3-(1-Piperazinyl)pyridazine [ACD/IUPAC Name]
3-(1-Pipérazinyl)pyridazine [French] [ACD/IUPAC Name]
3-(Piperazin-1-yl)pyridazin
3-(piperazin-1-yl)pyridazine
3-Piperazin-1-yl-pyridazine
MFCD01563781 [MDL number]
Pyridazine, 3-(1-piperazinyl)- [ACD/Index Name]
[51047-56-4]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-04218] , [NC-16591]
    • Safety:

      20/21/22 Novochemy [NC-04218] , [NC-16591]
      20/21/36/37/39 Novochemy [NC-04218] , [NC-16591]
      GHS07; GHS09 Novochemy [NC-04218] , [NC-16591]
      H332; H403 Novochemy [NC-04218] , [NC-16591]
      IRRITANT Matrix Scientific 072262
      P332+P313; P305+P351+P338 Novochemy [NC-04218] , [NC-16591]
      R52/53 Novochemy [NC-04218] , [NC-16591]
      Warning Novochemy [NC-04218] , [NC-16591]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 381.1±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.9±3.0 kJ/mol
Flash Point: 184.3±22.3 °C
Index of Refraction: 1.551
Molar Refractivity: 46.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.93
ACD/LogD (pH 5.5): -2.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.87
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.91
Polar Surface Area: 41 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 48.3±3.0 dyne/cm
Molar Volume: 144.2±3.0 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) =  0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  334.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.75E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000313 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):  3.363e+005
       log Kow used: 0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.409E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (KowWin est)
  Log Kaw used:  -9.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.958
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6179
   Biowin2 (Non-Linear Model)     :   0.3927
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3661  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2756
   Biowin6 (MITI Non-Linear Model):   0.1158
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8278
 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):  0.0417 Pa (0.000313 mm Hg)
  Log Koa (Koawin est  ): 9.958
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.19E-005 
       Octanol/air (Koa) model:  0.00223 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00259 
       Mackay model           :  0.00572 
       Octanol/air (Koa) model:  0.151 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.0234 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.043 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00415 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.07
      Log Koc:  1.557 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.35 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+008  hours   (5.184E+006 days)
    Half-Life from Model Lake : 1.357E+009  hours   (5.656E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       8.31e-005       2.09         1000       
   Water     45              900          1000       
   Soil      54.9            1.8e+003     1000       
   Sediment  0.0882          8.1e+003     0          
     Persistence Time: 992 hr




                    

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