ChemSpider 2D Image | 3-(4-Methylphenoxy)-6-phenyl-4-pyridazinecarbonitrile | C18H13N3O

3-(4-Methylphenoxy)-6-phenyl-4-pyridazinecarbonitrile

  • Molecular FormulaC18H13N3O
  • Average mass287.315 Da
  • Monoisotopic mass287.105865 Da
  • ChemSpider ID4914714

More details:

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

3-(4-Methylphenoxy)-6-phenyl-4-pyridazincarbonitril [German] [ACD/IUPAC Name]
3-(4-Methylphenoxy)-6-phenyl-4-pyridazinecarbonitrile [ACD/IUPAC Name]
3-(4-Méthylphénoxy)-6-phényl-4-pyridazinecarbonitrile [French] [ACD/IUPAC Name]
4-Pyridazinecarbonitrile, 3-(4-methylphenoxy)-6-phenyl- [ACD/Index Name]
3-(4-methylphenoxy)-6-phenylpyridazine-4-carbonitrile
338752-71-9 [RN]
MFCD00974820 [MDL number]

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

MLS000326203 [DBID]
SMR000170358 [DBID]
ZINC01390988 [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: 495.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.3±3.0 kJ/mol
    Flash Point: 253.4±28.7 °C
    Index of Refraction: 1.648
    Molar Refractivity: 82.7±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.31
    ACD/LogD (pH 5.5): 3.89
    ACD/BCF (pH 5.5): 536.61
    ACD/KOC (pH 5.5): 3129.65
    ACD/LogD (pH 7.4): 3.89
    ACD/BCF (pH 7.4): 536.61
    ACD/KOC (pH 7.4): 3129.65
    Polar Surface Area: 59 Å2
    Polarizability: 32.8±0.5 10-24cm3
    Surface Tension: 65.7±5.0 dyne/cm
    Molar Volume: 227.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-010  (Modified Grain method)
    Subcooled liquid VP: 5.35E-008 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):  21.02
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.69E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.126E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -7.717  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.737
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2324
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3815  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2479
   Biowin6 (MITI Non-Linear Model):   0.0628
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0938
 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):  7.13E-006 Pa (5.35E-008 mm Hg)
  Log Koa (Koawin est  ): 10.737
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.421 
       Octanol/air (Koa) model:  0.0134 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.517 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2532 E-12 cm3/molecule-sec
      Half-Life =     1.475 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.696 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.031E+004
      Log Koc:  4.013 

 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 = 1.622 (BCF = 41.85)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  4.69E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.116E+006  hours   (8.817E+004 days)
    Half-Life from Model Lake : 2.308E+007  hours   (9.618E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       0.0703          35.4         1000       
   Water     13.2            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.314           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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