ChemSpider 2D Image | 3-Phenoxy-6-phenyl-4-pyridazinecarbonitrile | C17H11N3O

3-Phenoxy-6-phenyl-4-pyridazinecarbonitrile

  • Molecular FormulaC17H11N3O
  • Average mass273.289 Da
  • Monoisotopic mass273.090210 Da
  • ChemSpider ID4914710

More details:

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

338751-72-7 [RN]
3-Phenoxy-6-phenyl-4-pyridazincarbonitril [German] [ACD/IUPAC Name]
3-Phenoxy-6-phenyl-4-pyridazinecarbonitrile [ACD/IUPAC Name]
3-Phénoxy-6-phényl-4-pyridazinecarbonitrile [French] [ACD/IUPAC Name]
4-Pyridazinecarbonitrile, 3-phenoxy-6-phenyl- [ACD/Index Name]
3-phenoxy-6-phenylpyridazine-4-carbonitrile
MFCD00974817 [MDL number]

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

MLS000326194 [DBID]
SMR000170357 [DBID]
ZINC01390982 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 488.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.4±3.0 kJ/mol
    Flash Point: 249.0±28.7 °C
    Index of Refraction: 1.660
    Molar Refractivity: 78.1±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 412.39
    ACD/KOC (pH 5.5): 2592.02
    ACD/LogD (pH 7.4): 3.74
    ACD/BCF (pH 7.4): 412.39
    ACD/KOC (pH 7.4): 2592.02
    Polar Surface Area: 59 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 68.6±5.0 dyne/cm
    Molar Volume: 211.5±5.0 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) =  2.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  74.21
       log Kow used: 2.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.207 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.25E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.123E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (KowWin est)
  Log Kaw used:  -7.760  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3125
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2564
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4007
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 10.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.00417 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.25 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2754 E-12 cm3/molecule-sec
      Half-Life =     1.704 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.453 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6368
      Log Koc:  3.804 

 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 = 1.200 (BCF = 15.86)
       log Kow used: 2.47 (estimated)

 Volatilization from Water:
    Henry LC:  4.25E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.277E+006  hours   (9.489E+004 days)
    Half-Life from Model Lake : 2.484E+007  hours   (1.035E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.01  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.91  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       0.0398          40.9         1000       
   Water     16.5            900          1000       
   Soil      83.3            1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

    Click to predict properties on the Chemicalize site


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