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Search term: 118306-90-4 (Found by synonym)
ChemSpider 2D Image | 1-piperazin-1-ylphthalazine | C12H14N4

1-piperazin-1-ylphthalazine

  • Molecular FormulaC12H14N4
  • Average mass214.266 Da
  • Monoisotopic mass214.121841 Da
  • ChemSpider ID11852582

More details:

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

1-(1-Pipérazinyl)phtalazine [French] [ACD/IUPAC Name]
1-(1-Piperazinyl)phthalazin [German] [ACD/IUPAC Name]
1-(1-Piperazinyl)phthalazine [ACD/IUPAC Name]
1-piperazin-1-ylphthalazine
Phthalazine, 1-(1-piperazinyl)- [ACD/Index Name]
1-(piperazin-1-yl)phthalazine
1-(PIPERAZIN-1-YL)PHTHALAZINE|1-(PIPERAZIN-1-YL)PHTHALAZINE
118306-90-4 [RN]
MFCD09041215 [MDL number]
Phthalazine,1-(1-piperazinyl)-

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 479.3±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.4±3.0 kJ/mol
    Flash Point: 243.7±23.2 °C
    Index of Refraction: 1.635
    Molar Refractivity: 63.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.30
    ACD/LogD (pH 5.5): -2.72
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.10
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.49
    Polar Surface Area: 41 Å2
    Polarizability: 25.3±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 178.3±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) =  1.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  405.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.03E-007  (Modified Grain method)
    Subcooled liquid VP: 6.14E-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):  1.877e+004
       log Kow used: 1.52 (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 :   5.89E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.049E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.52  (KowWin est)
  Log Kaw used:  -10.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.138
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5941
   Biowin2 (Non-Linear Model)     :   0.2410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4953  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2939  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1431
   Biowin6 (MITI Non-Linear Model):   0.0378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0187
 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):  0.000819 Pa (6.14E-006 mm Hg)
  Log Koa (Koawin est  ): 12.138
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00366 
       Octanol/air (Koa) model:  0.337 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.117 
       Mackay model           :  0.227 
       Octanol/air (Koa) model:  0.964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.0607 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2446
      Log Koc:  3.389 

 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 = 0.473 (BCF = 2.975)
       log Kow used: 1.52 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+009  hours   (6.063E+007 days)
    Half-Life from Model Lake : 1.587E+010  hours   (6.614E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       7.84e-006       1            1000       
   Water     32.5            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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